REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2hln_1_B DATA FIRST_RESID 3 DATA SEQUENCE NLPNIVILAT GGTIAXXXXX XXXXXXXXXX XXGVETLIQA VPELKTLANI DATA SEQUENCE KGEQVASIGS ENMTSDVLLT LSKRVNELLA RSDVDGVVIT HGTDTLDESP DATA SEQUENCE YFLNLTVKSD KPVVFVAAMR PATAISADGP MNLYGAVKVA ADKNSRGRGV DATA SEQUENCE LVVLNDRIGS ARFISKTNAS TLDTFKAPEE GYLGVIIGDK IYYQTRLDKV DATA SEQUENCE HTTRSVFDVT NVDKLPAVDI IYGYQDDPEY MYDASIKHGV KGIVYAGMGA DATA SEQUENCE GSVSKRGDAG IRKAESKGIV VVRSSRTGSG IVPPDAGQPG LVADSLSPAK DATA SEQUENCE SRILLMLALT KTTNPAVIQD YFHAY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.505 175.510 -0.008 0.000 1.280 3 N CA 0.000 53.046 53.050 -0.006 0.000 0.885 3 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 4 L N 1.836 123.054 121.223 -0.010 0.000 2.417 4 L HA 0.441 4.780 4.340 -0.000 0.000 0.268 4 L C -1.849 175.012 176.870 -0.016 0.000 1.158 4 L CA -1.394 53.438 54.840 -0.013 0.000 0.819 4 L CB 0.033 42.084 42.059 -0.014 0.000 1.112 4 L HN -0.220 nan 8.230 nan 0.000 0.458 5 P HA 0.017 nan 4.420 nan 0.000 0.269 5 P C -1.180 176.107 177.300 -0.022 0.000 1.217 5 P CA -0.131 62.956 63.100 -0.020 0.000 0.783 5 P CB 0.362 32.047 31.700 -0.024 0.000 0.898 6 N N 2.106 120.794 118.700 -0.020 0.000 2.469 6 N HA 0.292 5.032 4.740 -0.000 0.000 0.253 6 N C -0.717 174.778 175.510 -0.025 0.000 0.970 6 N CA -0.169 52.869 53.050 -0.020 0.000 0.940 6 N CB 0.477 38.954 38.487 -0.016 0.000 1.128 6 N HN 0.209 nan 8.380 nan 0.000 0.503 7 I N 2.176 122.728 120.570 -0.029 0.000 2.404 7 I HA 0.393 4.563 4.170 -0.000 0.000 0.293 7 I C 0.077 176.173 176.117 -0.035 0.000 0.992 7 I CA -0.903 60.376 61.300 -0.035 0.000 1.149 7 I CB 1.683 39.656 38.000 -0.044 0.000 1.315 7 I HN 0.001 nan 8.210 nan 0.000 0.446 8 V N 6.780 126.671 119.914 -0.038 0.000 2.459 8 V HA 0.474 4.594 4.120 -0.000 0.000 0.295 8 V C 0.206 176.270 176.094 -0.050 0.000 1.029 8 V CA -0.611 61.667 62.300 -0.038 0.000 0.874 8 V CB 2.225 34.028 31.823 -0.033 0.000 0.985 8 V HN 0.427 nan 8.190 nan 0.000 0.438 9 I N 5.621 126.163 120.570 -0.046 0.000 2.312 9 I HA 0.332 4.502 4.170 -0.000 0.000 0.290 9 I C -0.982 175.102 176.117 -0.054 0.000 1.008 9 I CA -0.518 60.749 61.300 -0.055 0.000 1.226 9 I CB 1.427 39.401 38.000 -0.042 0.000 1.371 9 I HN 0.346 nan 8.210 nan 0.000 0.468 10 L N 6.814 127.991 121.223 -0.076 0.000 2.265 10 L HA 0.519 4.858 4.340 -0.000 0.000 0.289 10 L C 0.441 177.275 176.870 -0.059 0.000 1.033 10 L CA -0.080 54.720 54.840 -0.066 0.000 0.814 10 L CB 1.277 43.288 42.059 -0.080 0.000 1.203 10 L HN 0.607 nan 8.230 nan 0.000 0.423 11 A N 1.791 124.590 122.820 -0.035 0.000 2.309 11 A HA 0.604 4.923 4.320 -0.000 0.000 0.298 11 A C 0.880 178.456 177.584 -0.014 0.000 1.165 11 A CA 0.285 52.308 52.037 -0.022 0.000 0.821 11 A CB 0.428 19.417 19.000 -0.018 0.000 1.102 11 A HN 0.854 nan 8.150 nan 0.000 0.500 12 T N -0.817 113.733 114.554 -0.007 0.000 2.964 12 T HA 0.560 4.910 4.350 -0.000 0.000 0.250 12 T C 0.866 175.528 174.700 -0.063 0.000 0.982 12 T CA 0.949 63.039 62.100 -0.016 0.000 0.959 12 T CB 0.061 68.952 68.868 0.037 0.000 1.141 12 T HN 2.333 nan 8.240 nan 0.000 0.494 13 G N -0.436 108.327 108.800 -0.062 0.000 2.320 13 G HA2 0.504 4.464 3.960 -0.000 0.000 0.274 13 G HA3 0.504 4.464 3.960 -0.000 0.000 0.274 13 G C -0.084 174.781 174.900 -0.059 0.000 1.324 13 G CA -0.022 45.036 45.100 -0.069 0.000 0.957 13 G HN 1.712 nan 8.290 nan 0.000 0.481 14 G N -2.728 106.041 108.800 -0.052 0.000 2.663 14 G HA2 0.392 4.352 3.960 -0.000 0.000 0.686 14 G HA3 0.392 4.352 3.960 -0.000 0.000 0.686 14 G C 0.957 175.858 174.900 0.002 0.000 1.288 14 G CA 0.796 45.885 45.100 -0.018 0.000 0.836 14 G HN 2.369 nan 8.290 nan 0.000 0.584 15 T N -0.792 113.772 114.554 0.017 0.000 3.035 15 T HA 0.041 4.391 4.350 -0.000 0.000 0.268 15 T C 2.457 177.170 174.700 0.022 0.000 1.109 15 T CA 1.555 63.666 62.100 0.018 0.000 1.119 15 T CB 0.009 68.891 68.868 0.024 0.000 0.900 15 T HN 1.004 nan 8.240 nan 0.000 0.503 16 I N 0.984 121.571 120.570 0.029 0.000 2.567 16 I HA 0.095 4.265 4.170 -0.000 0.000 0.257 16 I C 1.353 177.482 176.117 0.019 0.000 1.184 16 I CA 0.319 61.637 61.300 0.030 0.000 1.451 16 I CB -0.417 37.606 38.000 0.039 0.000 1.089 16 I HN 0.414 nan 8.210 nan 0.000 0.441 36 V N -0.117 119.793 119.914 -0.007 0.000 3.471 36 V HA 0.169 4.289 4.120 -0.000 0.000 0.258 36 V C 1.915 178.006 176.094 -0.005 0.000 1.192 36 V CA 1.774 64.069 62.300 -0.007 0.000 1.116 36 V CB 0.032 31.848 31.823 -0.012 0.000 0.792 36 V HN 0.641 nan 8.190 nan 0.000 0.459 37 E N 0.181 120.379 120.200 -0.004 0.000 2.107 37 E HA -0.114 4.236 4.350 -0.000 0.000 0.191 37 E C 2.136 178.736 176.600 -0.000 0.000 0.982 37 E CA 1.670 58.068 56.400 -0.003 0.000 0.809 37 E CB -0.595 29.103 29.700 -0.003 0.000 0.756 37 E HN 0.595 nan 8.360 nan 0.000 0.459 38 T N 2.142 116.696 114.554 0.000 0.000 2.867 38 T HA -0.039 4.311 4.350 -0.000 0.000 0.268 38 T C 2.138 176.841 174.700 0.005 0.000 1.057 38 T CA 0.691 62.792 62.100 0.002 0.000 1.136 38 T CB -0.114 68.755 68.868 0.002 0.000 0.874 38 T HN 0.082 nan 8.240 nan 0.000 0.466 39 L N 0.259 121.485 121.223 0.005 0.000 2.044 39 L HA 0.048 4.387 4.340 -0.000 0.000 0.205 39 L C 2.469 179.346 176.870 0.012 0.000 1.075 39 L CA 1.070 55.916 54.840 0.009 0.000 0.747 39 L CB -0.715 41.349 42.059 0.009 0.000 0.903 39 L HN 0.213 nan 8.230 nan 0.000 0.435 40 I N -0.081 120.494 120.570 0.008 0.000 2.118 40 I HA -0.317 3.852 4.170 -0.000 0.000 0.241 40 I C 2.603 178.729 176.117 0.014 0.000 1.070 40 I CA 1.360 62.666 61.300 0.010 0.000 1.327 40 I CB -0.404 37.598 38.000 0.003 0.000 1.034 40 I HN 0.398 nan 8.210 nan 0.000 0.405 41 Q N 0.378 120.185 119.800 0.011 0.000 2.378 41 Q HA 0.038 4.377 4.340 -0.000 0.000 0.205 41 Q C 2.261 178.269 176.000 0.013 0.000 0.954 41 Q CA 1.153 56.962 55.803 0.011 0.000 0.901 41 Q CB -0.211 28.531 28.738 0.007 0.000 0.981 41 Q HN 0.570 nan 8.270 nan 0.000 0.483 42 A N 0.401 123.230 122.820 0.014 0.000 2.066 42 A HA 0.033 4.352 4.320 -0.000 0.000 0.218 42 A C 1.074 178.669 177.584 0.019 0.000 1.157 42 A CA 0.529 52.575 52.037 0.014 0.000 0.670 42 A CB 0.393 19.400 19.000 0.013 0.000 0.804 42 A HN 0.113 nan 8.150 nan 0.000 0.453 43 V N 1.519 121.450 119.914 0.030 0.000 2.250 43 V HA 0.208 4.328 4.120 -0.000 0.000 0.268 43 V C -1.920 174.206 176.094 0.054 0.000 1.043 43 V CA -0.898 61.430 62.300 0.047 0.000 0.814 43 V CB 1.198 33.066 31.823 0.074 0.000 1.072 43 V HN 0.297 nan 8.190 nan 0.000 0.451 44 P HA 0.006 nan 4.420 nan 0.000 0.237 44 P C 0.778 178.114 177.300 0.060 0.000 1.178 44 P CA 0.559 63.683 63.100 0.039 0.000 0.766 44 P CB 0.624 32.338 31.700 0.023 0.000 0.876 45 E N -0.239 120.016 120.200 0.092 0.000 2.427 45 E HA 0.019 4.369 4.350 -0.000 0.000 0.196 45 E C 1.872 178.611 176.600 0.232 0.000 1.028 45 E CA 0.374 56.867 56.400 0.155 0.000 0.864 45 E CB -0.830 28.944 29.700 0.122 0.000 0.813 45 E HN 0.285 nan 8.360 nan 0.000 0.514 46 L N 0.444 121.760 121.223 0.155 0.000 2.201 46 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 46 L C 1.847 178.730 176.870 0.022 0.000 1.105 46 L CA 0.973 55.851 54.840 0.063 0.000 0.775 46 L CB -0.259 41.820 42.059 0.034 0.000 0.913 46 L HN 0.077 nan 8.230 nan 0.000 0.440 47 K N -0.177 120.245 120.400 0.037 0.000 2.211 47 K HA -0.145 4.175 4.320 -0.000 0.000 0.204 47 K C 1.977 178.587 176.600 0.017 0.000 1.047 47 K CA 1.804 58.103 56.287 0.020 0.000 0.935 47 K CB -0.284 32.229 32.500 0.022 0.000 0.728 47 K HN 0.464 nan 8.250 nan 0.000 0.452 48 T N -1.505 113.069 114.554 0.034 0.000 3.088 48 T HA 0.101 4.451 4.350 -0.000 0.000 0.259 48 T C 1.737 176.437 174.700 0.000 0.000 1.122 48 T CA 0.258 62.376 62.100 0.029 0.000 1.095 48 T CB -0.020 68.885 68.868 0.061 0.000 0.930 48 T HN 0.038 nan 8.240 nan 0.000 0.508 49 L N 0.378 121.582 121.223 -0.032 0.000 2.189 49 L HA 0.606 4.946 4.340 -0.000 0.000 0.199 49 L C 1.344 178.177 176.870 -0.063 0.000 1.074 49 L CA 0.541 55.330 54.840 -0.085 0.000 0.783 49 L CB -0.268 41.676 42.059 -0.191 0.000 0.955 49 L HN 0.473 nan 8.230 nan 0.000 0.460 50 A N -1.256 121.534 122.820 -0.051 0.000 2.540 50 A HA 0.472 4.792 4.320 -0.000 0.000 0.291 50 A C -1.498 176.069 177.584 -0.028 0.000 1.083 50 A CA -0.733 51.281 52.037 -0.039 0.000 0.650 50 A CB 0.655 19.626 19.000 -0.047 0.000 1.292 50 A HN 0.047 nan 8.150 nan 0.000 0.435 51 N N 1.092 119.778 118.700 -0.023 0.000 2.430 51 N HA 0.449 5.189 4.740 -0.000 0.000 0.265 51 N C -0.749 174.748 175.510 -0.021 0.000 1.100 51 N CA 0.021 53.060 53.050 -0.018 0.000 0.961 51 N CB 0.633 39.112 38.487 -0.014 0.000 1.075 51 N HN 0.470 nan 8.380 nan 0.000 0.478 52 I N 1.501 122.060 120.570 -0.018 0.000 2.412 52 I HA 0.356 4.526 4.170 -0.000 0.000 0.296 52 I C 0.355 176.462 176.117 -0.016 0.000 0.987 52 I CA -0.747 60.541 61.300 -0.020 0.000 1.180 52 I CB 1.327 39.316 38.000 -0.019 0.000 1.340 52 I HN 0.301 nan 8.210 nan 0.000 0.455 53 K N 3.449 123.837 120.400 -0.019 0.000 2.482 53 K HA 0.728 5.048 4.320 -0.000 0.000 0.251 53 K C -0.739 175.849 176.600 -0.020 0.000 0.936 53 K CA -0.402 55.875 56.287 -0.017 0.000 0.791 53 K CB 2.030 34.520 32.500 -0.016 0.000 1.213 53 K HN 0.765 nan 8.250 nan 0.000 0.428 54 G N 2.593 111.382 108.800 -0.017 0.000 2.388 54 G HA2 0.610 4.569 3.960 -0.000 0.000 0.330 54 G HA3 0.610 4.569 3.960 -0.000 0.000 0.330 54 G C -1.200 173.690 174.900 -0.018 0.000 1.142 54 G CA -0.467 44.621 45.100 -0.019 0.000 0.908 54 G HN 0.568 nan 8.290 nan 0.000 0.473 55 E N 0.314 120.502 120.200 -0.021 0.000 2.292 55 E HA 0.221 4.571 4.350 -0.000 0.000 0.272 55 E C -1.152 175.437 176.600 -0.019 0.000 0.881 55 E CA -0.813 55.576 56.400 -0.018 0.000 0.754 55 E CB 2.666 32.354 29.700 -0.019 0.000 1.201 55 E HN 0.384 nan 8.360 nan 0.000 0.425 56 Q N 2.497 122.289 119.800 -0.014 0.000 2.406 56 Q HA 0.166 4.506 4.340 -0.000 0.000 0.242 56 Q C -0.151 175.842 176.000 -0.012 0.000 1.036 56 Q CA 0.042 55.837 55.803 -0.014 0.000 0.904 56 Q CB 0.899 29.630 28.738 -0.012 0.000 1.244 56 Q HN 0.477 nan 8.270 nan 0.000 0.478 57 V N 2.125 122.031 119.914 -0.012 0.000 2.446 57 V HA 0.293 4.413 4.120 -0.000 0.000 0.244 57 V C 0.574 176.664 176.094 -0.007 0.000 1.039 57 V CA 1.351 63.647 62.300 -0.008 0.000 1.045 57 V CB -0.264 31.556 31.823 -0.005 0.000 0.681 57 V HN 0.773 nan 8.190 nan 0.000 0.459 58 A N -1.346 121.467 122.820 -0.011 0.000 2.599 58 A HA 0.718 5.038 4.320 -0.000 0.000 0.290 58 A C -0.419 177.152 177.584 -0.022 0.000 1.101 58 A CA 0.221 52.249 52.037 -0.016 0.000 0.674 58 A CB 1.591 20.581 19.000 -0.017 0.000 1.277 58 A HN -0.019 nan 8.150 nan 0.000 0.419 59 S N 0.547 116.231 115.700 -0.026 0.000 2.407 59 S HA 0.539 5.009 4.470 -0.000 0.000 0.166 59 S C -0.633 173.946 174.600 -0.034 0.000 1.445 59 S CA -0.192 57.991 58.200 -0.028 0.000 1.260 59 S CB -1.085 62.103 63.200 -0.020 0.000 1.401 59 S HN 1.180 nan 8.310 nan 0.000 0.379 60 I N -0.956 119.584 120.570 -0.050 0.000 2.828 60 I HA 0.887 5.057 4.170 -0.000 0.000 0.302 60 I C 0.433 176.504 176.117 -0.078 0.000 1.101 60 I CA -1.432 59.835 61.300 -0.054 0.000 1.031 60 I CB 1.434 39.405 38.000 -0.049 0.000 1.231 60 I HN 0.273 nan 8.210 nan 0.000 0.427 61 G N 1.638 110.401 108.800 -0.061 0.000 2.441 61 G HA2 0.237 4.197 3.960 -0.000 0.000 0.243 61 G HA3 0.237 4.197 3.960 -0.000 0.000 0.243 61 G C 0.962 175.806 174.900 -0.093 0.000 1.281 61 G CA 0.094 45.154 45.100 -0.066 0.000 0.854 61 G HN 0.964 nan 8.290 nan 0.000 0.560 62 S N 0.677 116.303 115.700 -0.123 0.000 2.440 62 S HA -0.165 4.305 4.470 -0.000 0.000 0.238 62 S C 1.810 176.398 174.600 -0.020 0.000 1.010 62 S CA 1.497 59.616 58.200 -0.135 0.000 0.972 62 S CB -0.101 63.039 63.200 -0.100 0.000 0.774 62 S HN 0.783 nan 8.310 nan 0.000 0.501 63 E N 1.889 122.082 120.200 -0.012 0.000 2.338 63 E HA -0.087 4.263 4.350 -0.000 0.000 0.197 63 E C 0.629 177.223 176.600 -0.009 0.000 1.007 63 E CA 0.740 57.139 56.400 -0.000 0.000 0.849 63 E CB -0.545 29.153 29.700 -0.003 0.000 0.774 63 E HN 0.538 nan 8.360 nan 0.000 0.506 64 N N 0.399 119.085 118.700 -0.022 0.000 2.214 64 N HA 0.094 4.833 4.740 -0.000 0.000 0.214 64 N C -0.093 175.401 175.510 -0.026 0.000 1.132 64 N CA -0.231 52.805 53.050 -0.023 0.000 0.856 64 N CB 0.189 38.660 38.487 -0.026 0.000 1.020 64 N HN 0.172 nan 8.380 nan 0.000 0.509 65 M N 1.845 121.431 119.600 -0.024 0.000 2.238 65 M HA 0.065 4.545 4.480 -0.000 0.000 0.350 65 M C 0.257 176.545 176.300 -0.019 0.000 1.321 65 M CA 0.043 55.334 55.300 -0.016 0.000 1.097 65 M CB 0.305 32.924 32.600 0.032 0.000 1.713 65 M HN 0.130 nan 8.290 nan 0.000 0.455 66 T N 0.918 115.449 114.554 -0.038 0.000 2.930 66 T HA 0.529 4.879 4.350 -0.000 0.000 0.290 66 T C 0.902 175.538 174.700 -0.106 0.000 1.052 66 T CA -0.310 61.758 62.100 -0.054 0.000 1.017 66 T CB 1.135 69.979 68.868 -0.040 0.000 1.137 66 T HN 0.727 nan 8.240 nan 0.000 0.511 67 S N 0.198 115.830 115.700 -0.114 0.000 2.419 67 S HA -0.137 4.333 4.470 -0.000 0.000 0.233 67 S C 1.171 175.676 174.600 -0.158 0.000 1.016 67 S CA 1.027 59.114 58.200 -0.189 0.000 0.974 67 S CB -0.678 62.467 63.200 -0.092 0.000 0.786 67 S HN 0.720 nan 8.310 nan 0.000 0.492 68 D N 1.697 122.048 120.400 -0.082 0.000 2.117 68 D HA -0.023 4.617 4.640 -0.000 0.000 0.198 68 D C 2.078 178.342 176.300 -0.058 0.000 0.982 68 D CA 1.064 55.035 54.000 -0.049 0.000 0.828 68 D CB -0.432 40.353 40.800 -0.026 0.000 0.967 68 D HN 0.370 nan 8.370 nan 0.000 0.464 69 V N 1.067 120.938 119.914 -0.071 0.000 2.548 69 V HA -0.144 3.976 4.120 -0.000 0.000 0.249 69 V C 2.568 178.613 176.094 -0.081 0.000 1.055 69 V CA 0.808 63.075 62.300 -0.055 0.000 1.065 69 V CB -0.356 31.445 31.823 -0.038 0.000 0.681 69 V HN 0.196 nan 8.190 nan 0.000 0.462 70 L N -0.757 120.347 121.223 -0.199 0.000 2.141 70 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 70 L C 2.369 179.129 176.870 -0.183 0.000 1.094 70 L CA 1.303 55.931 54.840 -0.354 0.000 0.763 70 L CB -0.461 40.997 42.059 -1.001 0.000 0.908 70 L HN 0.319 nan 8.230 nan 0.000 0.437 71 L N -0.814 120.351 121.223 -0.097 0.000 2.017 71 L HA -0.194 4.146 4.340 -0.000 0.000 0.208 71 L C 2.640 179.548 176.870 0.063 0.000 1.073 71 L CA 1.602 56.485 54.840 0.071 0.000 0.745 71 L CB -0.862 41.232 42.059 0.058 0.000 0.894 71 L HN 0.234 nan 8.230 nan 0.000 0.432 72 T N 0.262 114.829 114.554 0.022 0.000 2.720 72 T HA -0.209 4.140 4.350 -0.000 0.000 0.268 72 T C 1.796 176.517 174.700 0.033 0.000 1.037 72 T CA 1.434 63.548 62.100 0.023 0.000 1.144 72 T CB -0.276 68.596 68.868 0.008 0.000 0.864 72 T HN 0.114 nan 8.240 nan 0.000 0.444 73 L N 1.016 122.261 121.223 0.036 0.000 2.027 73 L HA 0.044 4.384 4.340 -0.000 0.000 0.206 73 L C 2.621 179.541 176.870 0.083 0.000 1.074 73 L CA 1.819 56.690 54.840 0.053 0.000 0.745 73 L CB -1.026 41.075 42.059 0.070 0.000 0.898 73 L HN 0.183 nan 8.230 nan 0.000 0.433 74 S N -0.952 114.831 115.700 0.137 0.000 2.382 74 S HA -0.202 4.268 4.470 -0.000 0.000 0.228 74 S C 2.031 176.690 174.600 0.098 0.000 1.027 74 S CA 1.494 59.793 58.200 0.166 0.000 0.991 74 S CB -0.191 63.181 63.200 0.288 0.000 0.823 74 S HN 0.543 nan 8.310 nan 0.000 0.469 75 K N 0.403 120.852 120.400 0.081 0.000 2.062 75 K HA 0.048 4.368 4.320 -0.000 0.000 0.205 75 K C 2.536 179.157 176.600 0.034 0.000 1.051 75 K CA 0.695 57.013 56.287 0.052 0.000 0.941 75 K CB -0.203 32.324 32.500 0.046 0.000 0.719 75 K HN 0.085 nan 8.250 nan 0.000 0.440 76 R N 1.351 121.870 120.500 0.031 0.000 2.081 76 R HA -0.083 4.256 4.340 -0.000 0.000 0.235 76 R C 2.087 178.393 176.300 0.011 0.000 1.131 76 R CA 1.175 57.284 56.100 0.016 0.000 0.960 76 R CB -0.684 29.622 30.300 0.010 0.000 0.856 76 R HN 0.035 nan 8.270 nan 0.000 0.436 77 V N 2.059 121.983 119.914 0.017 0.000 2.295 77 V HA -0.260 3.859 4.120 -0.000 0.000 0.246 77 V C 2.002 178.104 176.094 0.012 0.000 1.049 77 V CA 2.009 64.314 62.300 0.009 0.000 1.024 77 V CB -0.592 31.243 31.823 0.020 0.000 0.648 77 V HN 0.330 nan 8.190 nan 0.000 0.447 78 N N -0.089 118.625 118.700 0.022 0.000 2.223 78 N HA -0.156 4.584 4.740 -0.000 0.000 0.185 78 N C 1.824 177.340 175.510 0.010 0.000 1.016 78 N CA 1.236 54.297 53.050 0.018 0.000 0.863 78 N CB -0.215 38.285 38.487 0.022 0.000 0.983 78 N HN 0.608 nan 8.380 nan 0.000 0.429 79 E N 0.489 120.694 120.200 0.010 0.000 2.047 79 E HA -0.070 4.280 4.350 -0.000 0.000 0.191 79 E C 2.009 178.610 176.600 0.001 0.000 0.987 79 E CA 0.661 57.064 56.400 0.005 0.000 0.799 79 E CB -0.086 29.617 29.700 0.005 0.000 0.752 79 E HN 0.291 nan 8.360 nan 0.000 0.449 80 L N 0.685 121.907 121.223 -0.002 0.000 2.056 80 L HA -0.164 4.175 4.340 -0.000 0.000 0.207 80 L C 2.366 179.233 176.870 -0.006 0.000 1.078 80 L CA 0.801 55.638 54.840 -0.006 0.000 0.749 80 L CB -0.299 41.752 42.059 -0.012 0.000 0.901 80 L HN 0.165 nan 8.230 nan 0.000 0.433 81 L N -0.462 120.759 121.223 -0.003 0.000 2.465 81 L HA -0.068 4.271 4.340 -0.000 0.000 0.224 81 L C 2.538 179.407 176.870 -0.001 0.000 1.145 81 L CA 0.444 55.283 54.840 -0.002 0.000 0.834 81 L CB -0.561 41.499 42.059 0.002 0.000 0.944 81 L HN 0.226 nan 8.230 nan 0.000 0.451 82 A N -0.726 122.094 122.820 -0.001 0.000 2.081 82 A HA 0.046 4.366 4.320 -0.000 0.000 0.214 82 A C 1.222 178.805 177.584 -0.003 0.000 1.158 82 A CA 0.104 52.140 52.037 -0.001 0.000 0.724 82 A CB 0.027 19.027 19.000 0.000 0.000 0.826 82 A HN 0.137 nan 8.150 nan 0.000 0.463 83 R N 0.417 120.915 120.500 -0.004 0.000 2.594 83 R HA 0.251 4.591 4.340 -0.000 0.000 0.272 83 R C 0.624 176.921 176.300 -0.005 0.000 1.074 83 R CA 0.270 56.367 56.100 -0.005 0.000 1.105 83 R CB 0.454 30.751 30.300 -0.006 0.000 1.008 83 R HN 0.286 nan 8.270 nan 0.000 0.472 84 S N 0.866 116.563 115.700 -0.005 0.000 2.470 84 S HA -0.092 4.378 4.470 -0.000 0.000 0.225 84 S C 0.783 175.379 174.600 -0.007 0.000 1.006 84 S CA 0.818 59.014 58.200 -0.006 0.000 0.934 84 S CB 0.063 63.260 63.200 -0.005 0.000 0.778 84 S HN 0.642 nan 8.310 nan 0.000 0.517 85 D N 1.162 121.558 120.400 -0.007 0.000 2.370 85 D HA 0.094 4.733 4.640 -0.000 0.000 0.230 85 D C -0.150 176.143 176.300 -0.011 0.000 1.143 85 D CA 0.032 54.027 54.000 -0.008 0.000 0.834 85 D CB -0.098 40.697 40.800 -0.008 0.000 0.944 85 D HN 0.090 nan 8.370 nan 0.000 0.504 86 V N 0.903 120.811 119.914 -0.011 0.000 2.525 86 V HA 0.172 4.292 4.120 -0.000 0.000 0.299 86 V C -0.069 176.017 176.094 -0.013 0.000 1.034 86 V CA -0.689 61.603 62.300 -0.013 0.000 0.863 86 V CB 2.251 34.066 31.823 -0.014 0.000 0.999 86 V HN -0.101 nan 8.190 nan 0.000 0.423 87 D N 2.880 123.271 120.400 -0.015 0.000 2.388 87 D HA 0.317 4.957 4.640 -0.000 0.000 0.208 87 D C 0.767 177.059 176.300 -0.015 0.000 1.035 87 D CA 1.047 55.038 54.000 -0.014 0.000 0.875 87 D CB 1.751 42.543 40.800 -0.015 0.000 0.984 87 D HN 0.739 nan 8.370 nan 0.000 0.508 88 G N -0.312 108.476 108.800 -0.020 0.000 2.601 88 G HA2 0.466 4.426 3.960 -0.000 0.000 0.291 88 G HA3 0.466 4.426 3.960 -0.000 0.000 0.291 88 G C -1.800 173.079 174.900 -0.035 0.000 1.456 88 G CA -0.437 44.650 45.100 -0.023 0.000 0.804 88 G HN -0.081 nan 8.290 nan 0.000 0.499 89 V N 0.021 119.908 119.914 -0.045 0.000 2.656 89 V HA 0.652 4.772 4.120 -0.000 0.000 0.307 89 V C -0.387 175.646 176.094 -0.103 0.000 1.051 89 V CA -0.740 61.517 62.300 -0.072 0.000 0.893 89 V CB 1.814 33.590 31.823 -0.078 0.000 0.999 89 V HN 0.658 nan 8.190 nan 0.000 0.426 90 V N 5.962 125.809 119.914 -0.113 0.000 2.417 90 V HA 0.525 4.645 4.120 -0.000 0.000 0.291 90 V C -0.297 175.683 176.094 -0.189 0.000 1.024 90 V CA -0.362 61.858 62.300 -0.134 0.000 0.861 90 V CB 1.727 33.498 31.823 -0.086 0.000 0.985 90 V HN 0.679 nan 8.190 nan 0.000 0.436 91 I N 4.600 124.983 120.570 -0.312 0.000 2.390 91 I HA 0.296 4.466 4.170 -0.000 0.000 0.283 91 I C 0.532 176.536 176.117 -0.188 0.000 1.016 91 I CA -0.380 60.694 61.300 -0.377 0.000 1.151 91 I CB 1.923 39.392 38.000 -0.885 0.000 1.293 91 I HN 0.665 nan 8.210 nan 0.000 0.458 92 T N 2.408 116.925 114.554 -0.062 0.000 2.814 92 T HA 0.294 4.644 4.350 -0.000 0.000 0.297 92 T C -0.325 174.448 174.700 0.121 0.000 0.956 92 T CA -0.216 61.901 62.100 0.028 0.000 1.123 92 T CB 1.000 69.874 68.868 0.010 0.000 0.902 92 T HN 0.532 nan 8.240 nan 0.000 0.528 93 H N 0.989 120.096 119.070 0.061 0.000 2.977 93 H HA 0.540 5.096 4.556 -0.000 0.000 0.350 93 H C 0.226 175.607 175.328 0.088 0.000 1.238 93 H CA -0.539 55.573 56.048 0.108 0.000 1.124 93 H CB 1.995 31.905 29.762 0.247 0.000 1.866 93 H HN 0.937 nan 8.280 nan 0.000 0.550 94 G N -0.387 108.375 108.800 -0.064 0.000 2.537 94 G HA2 0.214 4.174 3.960 -0.000 0.000 0.273 94 G HA3 0.214 4.174 3.960 -0.000 0.000 0.273 94 G C 1.004 176.063 174.900 0.265 0.000 1.189 94 G CA 0.229 45.364 45.100 0.059 0.000 0.881 94 G HN 0.650 nan 8.290 nan 0.000 0.535 95 T N -2.225 112.472 114.554 0.239 0.000 3.014 95 T HA -0.027 4.323 4.350 -0.000 0.000 0.263 95 T C 1.416 176.307 174.700 0.318 0.000 1.078 95 T CA 1.264 63.590 62.100 0.377 0.000 1.135 95 T CB -0.033 69.076 68.868 0.401 0.000 0.895 95 T HN 0.308 nan 8.240 nan 0.000 0.480 96 D N 2.780 123.290 120.400 0.184 0.000 2.158 96 D HA -0.073 4.567 4.640 -0.000 0.000 0.197 96 D C 1.733 178.113 176.300 0.133 0.000 0.995 96 D CA 1.993 56.064 54.000 0.118 0.000 0.846 96 D CB -0.400 40.438 40.800 0.063 0.000 0.941 96 D HN 0.714 nan 8.370 nan 0.000 0.456 97 T N -1.840 112.829 114.554 0.192 0.000 3.355 97 T HA 0.233 4.583 4.350 -0.000 0.000 0.276 97 T C 0.995 175.811 174.700 0.193 0.000 1.003 97 T CA -0.433 61.775 62.100 0.180 0.000 0.943 97 T CB -0.180 68.782 68.868 0.156 0.000 1.158 97 T HN -0.128 nan 8.240 nan 0.000 0.513 98 L N 1.156 122.507 121.223 0.214 0.000 2.610 98 L HA 0.278 4.618 4.340 -0.000 0.000 0.232 98 L C 1.136 178.017 176.870 0.018 0.000 1.149 98 L CA 1.058 55.927 54.840 0.048 0.000 0.872 98 L CB -0.348 41.788 42.059 0.129 0.000 0.992 98 L HN 0.169 nan 8.230 nan 0.000 0.447 99 D N -0.729 119.728 120.400 0.095 0.000 2.162 99 D HA -0.110 4.530 4.640 -0.000 0.000 0.203 99 D C 1.857 178.153 176.300 -0.006 0.000 0.967 99 D CA 0.920 54.955 54.000 0.057 0.000 0.840 99 D CB 0.301 41.137 40.800 0.060 0.000 0.972 99 D HN 0.334 nan 8.370 nan 0.000 0.482 100 E N 0.387 120.585 120.200 -0.003 0.000 2.012 100 E HA -0.005 4.345 4.350 -0.000 0.000 0.192 100 E C 2.177 178.751 176.600 -0.044 0.000 0.977 100 E CA 0.845 57.255 56.400 0.017 0.000 0.832 100 E CB -0.348 29.370 29.700 0.031 0.000 0.790 100 E HN -0.081 nan 8.360 nan 0.000 0.466 101 S N 1.335 116.935 115.700 -0.165 0.000 2.412 101 S HA -0.214 4.256 4.470 -0.000 0.000 0.246 101 S C -0.840 173.459 174.600 -0.502 0.000 1.073 101 S CA 2.304 60.320 58.200 -0.306 0.000 1.186 101 S CB -1.599 61.310 63.200 -0.485 0.000 1.084 101 S HN 0.178 nan 8.310 nan 0.000 0.434 102 P HA -0.103 nan 4.420 nan 0.000 0.216 102 P C 1.239 178.378 177.300 -0.268 0.000 1.150 102 P CA 1.013 63.516 63.100 -0.995 0.000 0.837 102 P CB -0.087 31.111 31.700 -0.837 0.000 0.786 103 Y N -1.113 119.038 120.300 -0.248 0.000 2.373 103 Y HA -0.109 4.441 4.550 -0.000 0.000 0.293 103 Y C 2.125 177.970 175.900 -0.092 0.000 1.129 103 Y CA 0.893 58.906 58.100 -0.145 0.000 1.226 103 Y CB -0.873 37.511 38.460 -0.127 0.000 1.000 103 Y HN -0.163 nan 8.280 nan 0.000 0.549 104 F N -0.266 119.562 119.950 -0.204 0.000 2.102 104 F HA -0.191 4.336 4.527 -0.000 0.000 0.298 104 F C 1.637 177.316 175.800 -0.200 0.000 1.105 104 F CA 1.543 59.407 58.000 -0.228 0.000 1.239 104 F CB -0.395 38.533 39.000 -0.120 0.000 0.991 104 F HN 0.005 nan 8.300 nan 0.000 0.474 105 L N 0.418 121.706 121.223 0.108 0.000 2.376 105 L HA -0.109 4.231 4.340 -0.000 0.000 0.219 105 L C 1.810 178.660 176.870 -0.034 0.000 1.133 105 L CA 1.102 55.998 54.840 0.094 0.000 0.816 105 L CB -1.325 40.907 42.059 0.288 0.000 0.933 105 L HN 0.166 nan 8.230 nan 0.000 0.449 106 N N -0.642 117.983 118.700 -0.124 0.000 2.520 106 N HA -0.091 4.649 4.740 -0.000 0.000 0.185 106 N C 1.368 176.790 175.510 -0.147 0.000 1.068 106 N CA 0.992 53.969 53.050 -0.121 0.000 0.911 106 N CB 0.131 38.523 38.487 -0.158 0.000 0.961 106 N HN 0.338 nan 8.380 nan 0.000 0.446 107 L N -1.869 119.178 121.223 -0.294 0.000 2.672 107 L HA 0.224 4.564 4.340 -0.000 0.000 0.236 107 L C 1.513 178.280 176.870 -0.173 0.000 1.092 107 L CA 0.695 55.389 54.840 -0.243 0.000 0.887 107 L CB 0.192 41.893 42.059 -0.597 0.000 1.168 107 L HN 0.188 nan 8.230 nan 0.000 0.502 108 T N -3.920 110.492 114.554 -0.236 0.000 2.990 108 T HA 0.200 4.549 4.350 -0.000 0.000 0.250 108 T C 0.665 175.338 174.700 -0.046 0.000 1.041 108 T CA -0.068 61.932 62.100 -0.167 0.000 1.010 108 T CB 0.084 68.784 68.868 -0.280 0.000 1.003 108 T HN -0.101 nan 8.240 nan 0.000 0.499 109 V N 2.563 122.468 119.914 -0.014 0.000 2.555 109 V HA 0.294 4.414 4.120 -0.000 0.000 0.286 109 V C 0.341 176.447 176.094 0.020 0.000 1.044 109 V CA -0.251 62.062 62.300 0.022 0.000 1.026 109 V CB 0.969 32.819 31.823 0.046 0.000 0.981 109 V HN 0.391 nan 8.190 nan 0.000 0.480 110 K N 3.243 123.652 120.400 0.015 0.000 3.147 110 K HA 0.428 4.747 4.320 -0.000 0.000 0.214 110 K C -0.189 176.417 176.600 0.009 0.000 1.221 110 K CA 0.062 56.353 56.287 0.008 0.000 1.117 110 K CB 0.853 33.353 32.500 -0.001 0.000 1.278 110 K HN 0.583 nan 8.250 nan 0.000 0.479 111 S N -0.191 115.520 115.700 0.018 0.000 2.550 111 S HA 0.177 4.646 4.470 -0.000 0.000 0.270 111 S C -0.485 174.131 174.600 0.027 0.000 1.145 111 S CA -0.658 57.551 58.200 0.016 0.000 0.852 111 S CB 1.361 64.569 63.200 0.012 0.000 1.119 111 S HN 0.196 nan 8.310 nan 0.000 0.465 112 D N 1.674 122.086 120.400 0.019 0.000 2.277 112 D HA 0.110 4.750 4.640 -0.000 0.000 0.208 112 D C 0.099 176.410 176.300 0.019 0.000 0.962 112 D CA 0.750 54.765 54.000 0.025 0.000 0.865 112 D CB 0.106 40.913 40.800 0.011 0.000 0.939 112 D HN 0.471 nan 8.370 nan 0.000 0.510 113 K N 1.716 122.123 120.400 0.012 0.000 2.489 113 K HA 0.073 4.393 4.320 -0.000 0.000 0.278 113 K C -2.444 174.162 176.600 0.010 0.000 1.000 113 K CA -1.102 55.189 56.287 0.006 0.000 1.012 113 K CB 0.122 32.623 32.500 0.001 0.000 0.903 113 K HN -0.054 nan 8.250 nan 0.000 0.485 114 P HA -0.024 nan 4.420 nan 0.000 0.262 114 P C -0.941 176.363 177.300 0.008 0.000 1.199 114 P CA -0.029 63.079 63.100 0.013 0.000 0.763 114 P CB 0.513 32.222 31.700 0.015 0.000 0.790 115 V N 5.688 125.616 119.914 0.024 0.000 2.313 115 V HA 0.201 4.320 4.120 -0.000 0.000 0.278 115 V C 0.078 176.200 176.094 0.046 0.000 1.017 115 V CA -0.535 61.773 62.300 0.014 0.000 0.823 115 V CB 1.707 33.564 31.823 0.057 0.000 1.010 115 V HN 0.205 nan 8.190 nan 0.000 0.443 116 V N 5.750 125.654 119.914 -0.017 0.000 2.334 116 V HA 0.464 4.584 4.120 -0.000 0.000 0.281 116 V C -0.280 175.793 176.094 -0.035 0.000 1.016 116 V CA -0.514 61.801 62.300 0.025 0.000 0.832 116 V CB 1.192 33.021 31.823 0.010 0.000 0.999 116 V HN 0.603 nan 8.190 nan 0.000 0.439 117 F N 3.873 123.797 119.950 -0.043 0.000 2.399 117 F HA 0.597 5.123 4.527 -0.000 0.000 0.342 117 F C 0.314 176.072 175.800 -0.070 0.000 1.106 117 F CA 0.076 58.040 58.000 -0.061 0.000 1.196 117 F CB 1.612 40.545 39.000 -0.111 0.000 1.163 117 F HN 0.305 nan 8.300 nan 0.000 0.547 118 V N 2.518 122.490 119.914 0.095 0.000 2.971 118 V HA 0.937 5.057 4.120 -0.000 0.000 0.309 118 V C -1.204 174.927 176.094 0.062 0.000 1.130 118 V CA -0.354 61.969 62.300 0.039 0.000 0.964 118 V CB 1.752 33.583 31.823 0.012 0.000 1.029 118 V HN 1.021 nan 8.190 nan 0.000 0.427 119 A N 4.039 126.877 122.820 0.030 0.000 2.529 119 A HA 1.085 5.405 4.320 -0.000 0.000 0.296 119 A C -0.902 176.723 177.584 0.067 0.000 1.205 119 A CA -0.264 51.813 52.037 0.066 0.000 0.671 119 A CB 1.659 20.713 19.000 0.090 0.000 1.301 119 A HN 2.317 nan 8.150 nan 0.000 0.450 120 A N -0.549 122.326 122.820 0.092 0.000 2.459 120 A HA 0.597 4.917 4.320 -0.000 0.000 0.296 120 A C 0.058 177.706 177.584 0.106 0.000 1.039 120 A CA -0.450 51.640 52.037 0.088 0.000 0.698 120 A CB 0.955 19.991 19.000 0.060 0.000 1.261 120 A HN 0.688 nan 8.150 nan 0.000 0.405 121 M N 0.664 120.331 119.600 0.111 0.000 2.447 121 M HA 0.107 4.586 4.480 -0.000 0.000 0.264 121 M C 0.716 177.052 176.300 0.062 0.000 1.095 121 M CA 1.208 56.568 55.300 0.099 0.000 1.125 121 M CB -0.675 31.986 32.600 0.101 0.000 1.389 121 M HN 0.693 nan 8.290 nan 0.000 0.459 122 R N 0.030 120.561 120.500 0.052 0.000 2.664 122 R HA 0.424 4.764 4.340 -0.000 0.000 0.286 122 R C -2.406 173.912 176.300 0.031 0.000 0.967 122 R CA -1.793 54.328 56.100 0.035 0.000 0.933 122 R CB 0.887 31.204 30.300 0.028 0.000 1.146 122 R HN -0.085 nan 8.270 nan 0.000 0.468 123 P HA -0.020 nan 4.420 nan 0.000 0.269 123 P C 0.023 177.334 177.300 0.017 0.000 1.215 123 P CA 0.165 63.276 63.100 0.019 0.000 0.780 123 P CB 0.716 32.424 31.700 0.013 0.000 0.898 124 A N 2.154 124.983 122.820 0.015 0.000 2.024 124 A HA -0.165 4.154 4.320 -0.000 0.000 0.220 124 A C 1.753 179.343 177.584 0.010 0.000 1.164 124 A CA 2.323 54.368 52.037 0.013 0.000 0.643 124 A CB -1.643 17.364 19.000 0.012 0.000 0.806 124 A HN 0.649 nan 8.150 nan 0.000 0.451 125 T N -2.983 111.576 114.554 0.008 0.000 3.081 125 T HA 0.542 4.891 4.350 -0.000 0.000 0.250 125 T C 0.837 175.540 174.700 0.006 0.000 1.100 125 T CA 0.437 62.540 62.100 0.006 0.000 1.038 125 T CB -0.373 68.497 68.868 0.004 0.000 0.962 125 T HN 0.592 nan 8.240 nan 0.000 0.516 126 A N 1.550 124.374 122.820 0.008 0.000 2.366 126 A HA 0.585 4.905 4.320 -0.000 0.000 0.249 126 A C 0.394 177.982 177.584 0.006 0.000 1.084 126 A CA -0.717 51.324 52.037 0.007 0.000 0.794 126 A CB -0.176 18.830 19.000 0.010 0.000 1.034 126 A HN 0.569 nan 8.150 nan 0.000 0.491 127 I N 1.039 121.612 120.570 0.005 0.000 2.618 127 I HA 0.038 4.208 4.170 -0.000 0.000 0.284 127 I C 0.663 176.783 176.117 0.004 0.000 1.146 127 I CA 0.597 61.898 61.300 0.003 0.000 1.425 127 I CB 0.161 38.162 38.000 0.002 0.000 1.383 127 I HN 0.756 nan 8.210 nan 0.000 0.562 128 S N 3.638 119.339 115.700 0.002 0.000 3.682 128 S HA -0.176 4.294 4.470 -0.000 0.000 0.354 128 S C 0.436 175.040 174.600 0.007 0.000 1.034 128 S CA 0.333 58.535 58.200 0.002 0.000 1.084 128 S CB -1.225 61.976 63.200 0.002 0.000 0.903 128 S HN 0.926 nan 8.310 nan 0.000 0.470 129 A N 1.394 124.219 122.820 0.009 0.000 2.540 129 A HA 0.317 4.637 4.320 -0.000 0.000 0.239 129 A C 1.315 178.910 177.584 0.018 0.000 1.061 129 A CA 0.432 52.478 52.037 0.015 0.000 0.758 129 A CB 0.244 19.253 19.000 0.015 0.000 0.991 129 A HN 0.596 nan 8.150 nan 0.000 0.502 130 D N 2.594 123.010 120.400 0.027 0.000 2.305 130 D HA -0.016 4.624 4.640 -0.000 0.000 0.206 130 D C 1.552 177.873 176.300 0.035 0.000 0.974 130 D CA 0.974 54.992 54.000 0.031 0.000 0.871 130 D CB -0.873 39.953 40.800 0.042 0.000 0.947 130 D HN 0.569 nan 8.370 nan 0.000 0.516 131 G N 2.377 111.198 108.800 0.036 0.000 2.631 131 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.219 131 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.219 131 G C -0.553 174.371 174.900 0.040 0.000 1.214 131 G CA 1.318 46.440 45.100 0.037 0.000 0.785 131 G HN 0.319 nan 8.290 nan 0.000 0.596 132 P HA -0.189 nan 4.420 nan 0.000 0.217 132 P C 2.018 179.354 177.300 0.061 0.000 1.162 132 P CA 1.833 64.957 63.100 0.039 0.000 0.901 132 P CB -0.139 31.572 31.700 0.018 0.000 0.793 133 M N -0.988 118.637 119.600 0.042 0.000 2.156 133 M HA -0.071 4.409 4.480 -0.000 0.000 0.264 133 M C 1.478 177.839 176.300 0.102 0.000 1.067 133 M CA 1.732 57.065 55.300 0.055 0.000 1.131 133 M CB -1.234 31.372 32.600 0.010 0.000 1.368 133 M HN -0.224 nan 8.290 nan 0.000 0.416 134 N N 0.341 119.081 118.700 0.067 0.000 2.104 134 N HA -0.159 4.581 4.740 -0.000 0.000 0.190 134 N C 1.629 177.175 175.510 0.060 0.000 1.024 134 N CA 1.470 54.554 53.050 0.055 0.000 0.853 134 N CB -0.740 37.770 38.487 0.040 0.000 1.008 134 N HN 0.349 nan 8.380 nan 0.000 0.424 135 L N -0.014 121.249 121.223 0.066 0.000 2.056 135 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 135 L C 2.102 179.010 176.870 0.064 0.000 1.078 135 L CA 1.417 56.288 54.840 0.051 0.000 0.749 135 L CB -0.949 41.139 42.059 0.048 0.000 0.901 135 L HN 0.174 nan 8.230 nan 0.000 0.433 136 Y N 0.034 120.329 120.300 -0.008 0.000 2.128 136 Y HA -0.151 4.399 4.550 -0.000 0.000 0.284 136 Y C 2.272 178.165 175.900 -0.011 0.000 1.154 136 Y CA 2.031 60.126 58.100 -0.009 0.000 1.149 136 Y CB -0.717 37.739 38.460 -0.008 0.000 0.976 136 Y HN 0.206 nan 8.280 nan 0.000 0.505 137 G N -0.361 108.518 108.800 0.130 0.000 2.418 137 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 137 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 137 G C 1.796 176.670 174.900 -0.043 0.000 1.158 137 G CA 0.916 46.039 45.100 0.038 0.000 0.771 137 G HN 0.614 nan 8.290 nan 0.000 0.545 138 A N 0.243 123.047 122.820 -0.027 0.000 1.858 138 A HA 0.035 4.355 4.320 -0.000 0.000 0.216 138 A C 2.605 180.149 177.584 -0.066 0.000 1.190 138 A CA 1.971 53.987 52.037 -0.033 0.000 0.617 138 A CB -0.752 18.235 19.000 -0.022 0.000 0.827 138 A HN 0.269 nan 8.150 nan 0.000 0.443 139 V N 0.484 120.337 119.914 -0.103 0.000 2.427 139 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 139 V C 2.608 178.604 176.094 -0.164 0.000 1.051 139 V CA 2.115 64.339 62.300 -0.127 0.000 1.048 139 V CB -0.628 31.109 31.823 -0.143 0.000 0.666 139 V HN 0.499 nan 8.190 nan 0.000 0.456 140 K N 0.276 120.525 120.400 -0.251 0.000 2.063 140 K HA -0.135 4.185 4.320 -0.000 0.000 0.208 140 K C 2.030 178.560 176.600 -0.115 0.000 1.048 140 K CA 1.440 57.575 56.287 -0.253 0.000 0.928 140 K CB -0.391 31.909 32.500 -0.333 0.000 0.713 140 K HN 0.398 nan 8.250 nan 0.000 0.442 141 V N 0.933 120.804 119.914 -0.072 0.000 2.407 141 V HA -0.145 3.975 4.120 -0.000 0.000 0.245 141 V C 2.449 178.555 176.094 0.019 0.000 1.041 141 V CA 1.700 64.000 62.300 0.001 0.000 1.040 141 V CB -0.611 31.228 31.823 0.027 0.000 0.671 141 V HN 0.347 nan 8.190 nan 0.000 0.455 142 A N -0.153 122.659 122.820 -0.013 0.000 2.015 142 A HA 0.028 4.348 4.320 -0.000 0.000 0.219 142 A C 2.208 179.780 177.584 -0.019 0.000 1.163 142 A CA 1.731 53.761 52.037 -0.013 0.000 0.646 142 A CB -0.436 18.544 19.000 -0.032 0.000 0.806 142 A HN 0.559 nan 8.150 nan 0.000 0.448 143 A N -0.840 121.959 122.820 -0.035 0.000 2.178 143 A HA 0.180 4.500 4.320 -0.000 0.000 0.211 143 A C 0.670 178.242 177.584 -0.020 0.000 1.157 143 A CA 0.500 52.515 52.037 -0.036 0.000 0.780 143 A CB -0.157 18.808 19.000 -0.058 0.000 0.828 143 A HN 0.374 nan 8.150 nan 0.000 0.476 144 D N 0.208 120.606 120.400 -0.003 0.000 2.295 144 D HA 0.224 4.864 4.640 -0.000 0.000 0.248 144 D C 0.852 177.168 176.300 0.027 0.000 1.154 144 D CA -0.001 54.010 54.000 0.018 0.000 0.857 144 D CB 0.864 41.694 40.800 0.049 0.000 1.117 144 D HN 0.153 nan 8.370 nan 0.000 0.468 145 K N 2.574 122.982 120.400 0.013 0.000 2.280 145 K HA -0.150 4.170 4.320 -0.000 0.000 0.202 145 K C 1.139 177.740 176.600 0.002 0.000 1.047 145 K CA 0.499 56.789 56.287 0.005 0.000 0.942 145 K CB 0.105 32.605 32.500 -0.001 0.000 0.739 145 K HN 0.286 nan 8.250 nan 0.000 0.457 146 N N 0.393 119.106 118.700 0.022 0.000 2.515 146 N HA -0.029 4.711 4.740 -0.000 0.000 0.185 146 N C 0.884 176.343 175.510 -0.085 0.000 1.109 146 N CA 0.624 53.674 53.050 0.001 0.000 0.903 146 N CB 0.176 38.703 38.487 0.067 0.000 0.969 146 N HN -0.059 nan 8.380 nan 0.000 0.450 147 S N -0.288 115.403 115.700 -0.014 0.000 2.496 147 S HA 0.135 4.605 4.470 -0.000 0.000 0.224 147 S C 0.548 175.088 174.600 -0.099 0.000 0.996 147 S CA -0.033 58.129 58.200 -0.064 0.000 0.927 147 S CB 0.161 63.428 63.200 0.112 0.000 0.774 147 S HN 0.313 nan 8.310 nan 0.000 0.524 148 R N 0.952 121.416 120.500 -0.060 0.000 2.640 148 R HA 0.281 4.621 4.340 -0.000 0.000 0.270 148 R C 1.223 177.498 176.300 -0.042 0.000 1.024 148 R CA 0.775 56.853 56.100 -0.037 0.000 1.085 148 R CB -0.122 30.165 30.300 -0.021 0.000 0.963 148 R HN 0.319 nan 8.270 nan 0.000 0.426 149 G N 2.197 110.999 108.800 0.004 0.000 2.221 149 G HA2 -0.331 3.628 3.960 -0.000 0.000 0.265 149 G HA3 -0.331 3.628 3.960 -0.000 0.000 0.265 149 G C 0.464 175.411 174.900 0.078 0.000 1.041 149 G CA 0.383 45.520 45.100 0.060 0.000 0.807 149 G HN 0.694 nan 8.290 nan 0.000 0.502 150 R N -0.420 120.065 120.500 -0.024 0.000 2.476 150 R HA 0.470 4.810 4.340 -0.000 0.000 0.276 150 R C 1.384 177.476 176.300 -0.346 0.000 0.941 150 R CA 0.366 56.384 56.100 -0.137 0.000 1.088 150 R CB 0.739 30.930 30.300 -0.182 0.000 1.216 150 R HN 1.519 nan 8.270 nan 0.000 0.533 151 G N 0.840 109.428 108.800 -0.353 0.000 2.757 151 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.638 151 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.638 151 G C -0.411 174.415 174.900 -0.124 0.000 1.344 151 G CA -0.812 44.036 45.100 -0.419 0.000 0.855 151 G HN -0.011 nan 8.290 nan 0.000 0.537 152 V N 0.923 120.803 119.914 -0.056 0.000 2.585 152 V HA 0.394 4.514 4.120 -0.000 0.000 0.296 152 V C 1.161 177.282 176.094 0.046 0.000 1.035 152 V CA 0.370 62.697 62.300 0.046 0.000 1.084 152 V CB 0.635 32.513 31.823 0.090 0.000 0.953 152 V HN 0.636 nan 8.190 nan 0.000 0.483 153 L N 5.291 126.576 121.223 0.103 0.000 2.334 153 L HA 0.711 5.051 4.340 -0.000 0.000 0.272 153 L C -0.650 176.295 176.870 0.125 0.000 1.020 153 L CA -0.871 54.030 54.840 0.102 0.000 0.812 153 L CB 1.983 44.107 42.059 0.109 0.000 1.264 153 L HN 0.299 nan 8.230 nan 0.000 0.439 154 V N 2.638 122.599 119.914 0.079 0.000 2.443 154 V HA 0.365 4.485 4.120 -0.000 0.000 0.293 154 V C -0.370 175.724 176.094 -0.000 0.000 1.021 154 V CA -0.562 61.752 62.300 0.024 0.000 0.848 154 V CB 2.067 33.847 31.823 -0.072 0.000 0.998 154 V HN 0.425 nan 8.190 nan 0.000 0.424 155 V N 7.085 126.991 119.914 -0.014 0.000 2.350 155 V HA 0.647 4.767 4.120 -0.000 0.000 0.285 155 V C -0.576 175.491 176.094 -0.046 0.000 1.014 155 V CA -0.295 61.992 62.300 -0.022 0.000 0.831 155 V CB 1.372 33.194 31.823 -0.001 0.000 1.000 155 V HN 0.665 nan 8.190 nan 0.000 0.433 156 L N 3.604 124.798 121.223 -0.049 0.000 2.506 156 L HA 0.566 4.906 4.340 -0.000 0.000 0.257 156 L C 0.197 177.065 176.870 -0.002 0.000 0.964 156 L CA -0.483 54.349 54.840 -0.013 0.000 0.836 156 L CB 1.852 43.910 42.059 -0.001 0.000 1.384 156 L HN 0.562 nan 8.230 nan 0.000 0.410 157 N N 1.950 120.658 118.700 0.014 0.000 2.740 157 N HA -0.214 4.526 4.740 -0.000 0.000 0.248 157 N C -0.316 175.159 175.510 -0.057 0.000 1.062 157 N CA 1.169 54.218 53.050 -0.002 0.000 0.704 157 N CB -0.824 37.679 38.487 0.027 0.000 0.968 157 N HN 0.804 nan 8.380 nan 0.000 0.547 158 D N -2.774 117.596 120.400 -0.050 0.000 3.076 158 D HA -0.221 4.418 4.640 -0.000 0.000 0.218 158 D C -0.442 175.771 176.300 -0.146 0.000 1.156 158 D CA 1.061 55.020 54.000 -0.068 0.000 0.921 158 D CB -0.523 40.244 40.800 -0.054 0.000 1.113 158 D HN 0.506 nan 8.370 nan 0.000 0.418 159 R N 0.021 120.399 120.500 -0.204 0.000 2.711 159 R HA 0.701 5.041 4.340 -0.000 0.000 0.284 159 R C 0.417 176.621 176.300 -0.160 0.000 0.968 159 R CA -0.731 55.151 56.100 -0.363 0.000 0.924 159 R CB 1.158 30.964 30.300 -0.823 0.000 1.162 159 R HN 0.062 nan 8.270 nan 0.000 0.465 160 I N 1.269 121.794 120.570 -0.075 0.000 2.464 160 I HA 0.349 4.519 4.170 -0.000 0.000 0.277 160 I C 0.568 176.811 176.117 0.211 0.000 1.040 160 I CA -0.605 60.734 61.300 0.064 0.000 1.153 160 I CB 1.860 39.895 38.000 0.058 0.000 1.274 160 I HN 0.540 nan 8.210 nan 0.000 0.469 161 G N 2.928 111.871 108.800 0.238 0.000 2.434 161 G HA2 0.426 4.385 3.960 -0.000 0.000 0.330 161 G HA3 0.426 4.385 3.960 -0.000 0.000 0.330 161 G C -0.630 174.384 174.900 0.190 0.000 1.155 161 G CA -0.393 44.893 45.100 0.311 0.000 0.917 161 G HN 0.438 nan 8.290 nan 0.000 0.493 162 S N -0.157 115.656 115.700 0.189 0.000 2.545 162 S HA 0.416 4.886 4.470 -0.000 0.000 0.275 162 S C 1.644 176.258 174.600 0.023 0.000 1.299 162 S CA 0.152 58.400 58.200 0.080 0.000 1.048 162 S CB 1.034 64.267 63.200 0.056 0.000 0.938 162 S HN 1.073 nan 8.310 nan 0.000 0.496 163 A N 4.644 127.453 122.820 -0.017 0.000 2.076 163 A HA -0.095 4.225 4.320 -0.000 0.000 0.220 163 A C 2.051 179.638 177.584 0.006 0.000 1.160 163 A CA 1.745 53.776 52.037 -0.011 0.000 0.653 163 A CB -0.505 18.486 19.000 -0.014 0.000 0.801 163 A HN 0.835 nan 8.150 nan 0.000 0.455 164 R N -1.374 119.053 120.500 -0.121 0.000 2.119 164 R HA 0.048 4.388 4.340 -0.000 0.000 0.222 164 R C 0.965 176.985 176.300 -0.466 0.000 1.088 164 R CA 1.688 57.580 56.100 -0.347 0.000 0.984 164 R CB -0.466 29.477 30.300 -0.595 0.000 0.884 164 R HN 0.464 nan 8.270 nan 0.000 0.447 165 F N -1.215 118.728 119.950 -0.013 0.000 2.592 165 F HA 0.357 4.883 4.527 -0.000 0.000 0.280 165 F C 0.673 176.465 175.800 -0.014 0.000 1.083 165 F CA -0.984 56.999 58.000 -0.029 0.000 1.365 165 F CB -0.392 38.595 39.000 -0.021 0.000 1.100 165 F HN -0.155 nan 8.300 nan 0.000 0.633 166 I N 1.258 121.946 120.570 0.196 0.000 2.692 166 I HA 0.266 4.436 4.170 -0.000 0.000 0.284 166 I C 0.402 176.642 176.117 0.205 0.000 1.159 166 I CA 0.134 61.556 61.300 0.202 0.000 1.423 166 I CB 0.275 38.411 38.000 0.227 0.000 1.380 166 I HN 0.208 nan 8.210 nan 0.000 0.580 167 S N 5.630 121.483 115.700 0.256 0.000 2.588 167 S HA 0.412 4.882 4.470 -0.000 0.000 0.269 167 S C -0.786 173.823 174.600 0.015 0.000 1.157 167 S CA -1.198 57.124 58.200 0.203 0.000 0.824 167 S CB 0.890 64.131 63.200 0.069 0.000 1.126 167 S HN 0.605 nan 8.310 nan 0.000 0.464 168 K N 1.500 121.745 120.400 -0.260 0.000 2.336 168 K HA 0.232 4.552 4.320 -0.000 0.000 0.290 168 K C 1.230 177.650 176.600 -0.300 0.000 1.067 168 K CA 0.472 56.345 56.287 -0.690 0.000 0.962 168 K CB 0.013 32.147 32.500 -0.610 0.000 1.008 168 K HN 0.799 nan 8.250 nan 0.000 0.467 169 T N 0.531 114.940 114.554 -0.243 0.000 3.065 169 T HA 0.028 4.378 4.350 -0.000 0.000 0.252 169 T C 0.534 175.170 174.700 -0.108 0.000 1.099 169 T CA -0.085 61.943 62.100 -0.121 0.000 1.063 169 T CB 0.055 68.882 68.868 -0.070 0.000 0.948 169 T HN 0.403 nan 8.240 nan 0.000 0.506 170 N N -0.156 118.458 118.700 -0.144 0.000 2.249 170 N HA 0.552 5.292 4.740 -0.000 0.000 0.296 170 N C 0.889 176.333 175.510 -0.111 0.000 1.051 170 N CA 0.084 53.074 53.050 -0.100 0.000 0.815 170 N CB 2.170 40.615 38.487 -0.070 0.000 1.487 170 N HN 0.073 nan 8.380 nan 0.000 0.475 171 A N 1.918 124.693 122.820 -0.075 0.000 1.972 171 A HA -0.031 4.289 4.320 -0.000 0.000 0.219 171 A C 1.090 178.645 177.584 -0.049 0.000 1.169 171 A CA 1.702 53.701 52.037 -0.063 0.000 0.635 171 A CB -0.007 18.965 19.000 -0.046 0.000 0.810 171 A HN 0.603 nan 8.150 nan 0.000 0.446 172 S N -1.537 114.139 115.700 -0.039 0.000 2.993 172 S HA 0.136 4.606 4.470 -0.000 0.000 0.257 172 S C 0.307 174.902 174.600 -0.009 0.000 0.997 172 S CA 0.172 58.360 58.200 -0.019 0.000 1.191 172 S CB 0.348 63.540 63.200 -0.013 0.000 1.143 172 S HN 0.763 nan 8.310 nan 0.000 0.655 173 T N -0.266 114.279 114.554 -0.016 0.000 2.934 173 T HA 0.608 4.958 4.350 -0.000 0.000 0.283 173 T C 1.238 175.951 174.700 0.022 0.000 1.005 173 T CA -0.770 61.331 62.100 0.001 0.000 1.041 173 T CB 0.810 69.677 68.868 -0.002 0.000 1.042 173 T HN 0.024 nan 8.240 nan 0.000 0.505 174 L N 0.774 122.020 121.223 0.038 0.000 2.141 174 L HA -0.008 4.332 4.340 -0.000 0.000 0.209 174 L C 2.076 179.001 176.870 0.090 0.000 1.094 174 L CA 1.373 56.252 54.840 0.065 0.000 0.763 174 L CB -0.403 41.686 42.059 0.049 0.000 0.908 174 L HN 0.825 nan 8.230 nan 0.000 0.437 175 D N -1.995 118.446 120.400 0.068 0.000 2.336 175 D HA -0.097 4.543 4.640 -0.000 0.000 0.228 175 D C 1.669 178.025 176.300 0.093 0.000 1.120 175 D CA 0.371 54.425 54.000 0.090 0.000 0.839 175 D CB -0.028 40.813 40.800 0.069 0.000 0.932 175 D HN 0.025 nan 8.370 nan 0.000 0.509 176 T N -0.241 114.335 114.554 0.037 0.000 2.737 176 T HA -0.161 4.189 4.350 -0.000 0.000 0.269 176 T C 0.333 174.939 174.700 -0.157 0.000 1.040 176 T CA 0.692 62.728 62.100 -0.107 0.000 1.142 176 T CB -0.546 68.170 68.868 -0.253 0.000 0.861 176 T HN 0.115 nan 8.240 nan 0.000 0.456 177 F N 2.815 122.827 119.950 0.103 0.000 2.462 177 F HA 0.398 4.925 4.527 -0.000 0.000 0.360 177 F C 0.753 176.691 175.800 0.230 0.000 1.134 177 F CA -0.094 57.990 58.000 0.139 0.000 1.148 177 F CB 0.330 39.413 39.000 0.138 0.000 1.147 177 F HN 0.010 nan 8.300 nan 0.000 0.550 178 K N 1.910 122.450 120.400 0.233 0.000 2.439 178 K HA 0.904 5.224 4.320 -0.000 0.000 0.260 178 K C -1.153 175.430 176.600 -0.028 0.000 1.032 178 K CA -1.426 54.917 56.287 0.094 0.000 0.882 178 K CB 2.346 34.874 32.500 0.046 0.000 1.420 178 K HN 0.348 nan 8.250 nan 0.000 0.455 179 A N 1.832 124.531 122.820 -0.201 0.000 3.156 179 A HA 0.298 4.618 4.320 -0.000 0.000 0.311 179 A C -2.213 175.249 177.584 -0.204 0.000 1.129 179 A CA -1.126 50.820 52.037 -0.152 0.000 0.809 179 A CB 0.274 19.203 19.000 -0.118 0.000 1.257 179 A HN 0.418 nan 8.150 nan 0.000 0.491 180 P HA -0.240 nan 4.420 nan 0.000 0.217 180 P C 0.893 178.112 177.300 -0.135 0.000 1.158 180 P CA 1.593 64.622 63.100 -0.119 0.000 0.887 180 P CB 0.380 32.035 31.700 -0.075 0.000 0.792 181 E N -0.830 119.280 120.200 -0.151 0.000 2.385 181 E HA -0.055 4.295 4.350 -0.000 0.000 0.194 181 E C 1.239 177.686 176.600 -0.256 0.000 1.013 181 E CA 0.742 57.041 56.400 -0.169 0.000 0.866 181 E CB 0.080 29.694 29.700 -0.143 0.000 0.832 181 E HN 0.425 nan 8.360 nan 0.000 0.500 182 E N -0.733 119.262 120.200 -0.342 0.000 2.541 182 E HA 0.257 4.607 4.350 -0.000 0.000 0.219 182 E C 0.815 177.240 176.600 -0.292 0.000 0.922 182 E CA 0.447 56.569 56.400 -0.463 0.000 1.095 182 E CB 0.965 30.021 29.700 -1.074 0.000 1.112 182 E HN 0.177 nan 8.360 nan 0.000 0.516 183 G N 0.502 109.127 108.800 -0.291 0.000 2.575 183 G HA2 -0.310 3.649 3.960 -0.000 0.000 0.267 183 G HA3 -0.310 3.649 3.960 -0.000 0.000 0.267 183 G C -0.650 174.020 174.900 -0.384 0.000 1.264 183 G CA -0.030 44.866 45.100 -0.341 0.000 0.935 183 G HN 0.160 nan 8.290 nan 0.000 0.568 184 Y N -0.819 119.519 120.300 0.063 0.000 2.528 184 Y HA 0.627 5.177 4.550 -0.000 0.000 0.335 184 Y C 1.643 177.614 175.900 0.119 0.000 1.093 184 Y CA -0.933 57.226 58.100 0.098 0.000 1.134 184 Y CB 1.467 39.975 38.460 0.080 0.000 1.253 184 Y HN 0.362 nan 8.280 nan 0.000 0.478 185 L N 1.118 122.536 121.223 0.326 0.000 2.156 185 L HA 0.171 4.510 4.340 -0.000 0.000 0.208 185 L C 0.938 178.002 176.870 0.323 0.000 1.095 185 L CA 1.035 56.054 54.840 0.299 0.000 0.770 185 L CB -0.292 41.948 42.059 0.303 0.000 0.914 185 L HN 0.854 nan 8.230 nan 0.000 0.439 186 G N -1.043 107.898 108.800 0.236 0.000 2.506 186 G HA2 0.478 4.438 3.960 -0.000 0.000 0.292 186 G HA3 0.478 4.438 3.960 -0.000 0.000 0.292 186 G C -1.747 173.143 174.900 -0.016 0.000 1.425 186 G CA -0.015 45.127 45.100 0.070 0.000 0.788 186 G HN -0.147 nan 8.290 nan 0.000 0.490 187 V N -2.319 117.567 119.914 -0.048 0.000 3.040 187 V HA 0.847 4.967 4.120 -0.000 0.000 0.312 187 V C -0.532 175.555 176.094 -0.011 0.000 1.115 187 V CA -1.250 61.012 62.300 -0.064 0.000 0.998 187 V CB 1.944 33.728 31.823 -0.066 0.000 1.042 187 V HN 0.779 nan 8.190 nan 0.000 0.433 188 I N 4.201 124.762 120.570 -0.014 0.000 2.371 188 I HA 0.505 4.674 4.170 -0.000 0.000 0.282 188 I C -1.035 175.125 176.117 0.071 0.000 1.031 188 I CA -0.250 61.074 61.300 0.040 0.000 1.180 188 I CB 1.189 39.198 38.000 0.014 0.000 1.336 188 I HN 0.386 nan 8.210 nan 0.000 0.467 189 I N 4.566 125.231 120.570 0.158 0.000 2.466 189 I HA 0.368 4.538 4.170 -0.000 0.000 0.289 189 I C 0.977 177.194 176.117 0.167 0.000 1.026 189 I CA -0.565 60.797 61.300 0.104 0.000 1.078 189 I CB 1.300 39.289 38.000 -0.018 0.000 1.249 189 I HN 0.811 nan 8.210 nan 0.000 0.429 190 G N 5.024 113.877 108.800 0.089 0.000 2.295 190 G HA2 -0.278 3.681 3.960 -0.000 0.000 0.287 190 G HA3 -0.278 3.681 3.960 -0.000 0.000 0.287 190 G C 0.509 175.462 174.900 0.089 0.000 1.055 190 G CA 0.754 45.902 45.100 0.080 0.000 0.922 190 G HN 0.922 nan 8.290 nan 0.000 0.503 191 D N -1.785 118.672 120.400 0.095 0.000 2.945 191 D HA -0.165 4.475 4.640 -0.000 0.000 0.225 191 D C 0.425 176.774 176.300 0.081 0.000 1.158 191 D CA 2.161 56.236 54.000 0.126 0.000 0.805 191 D CB -0.856 40.010 40.800 0.111 0.000 1.098 191 D HN 0.922 nan 8.370 nan 0.000 0.426 192 K N -0.105 120.333 120.400 0.063 0.000 2.464 192 K HA 0.545 4.865 4.320 -0.000 0.000 0.253 192 K C -0.127 176.397 176.600 -0.126 0.000 0.933 192 K CA -0.893 55.351 56.287 -0.072 0.000 0.801 192 K CB 1.748 34.155 32.500 -0.155 0.000 1.271 192 K HN 0.009 nan 8.250 nan 0.000 0.430 193 I N 2.526 122.947 120.570 -0.249 0.000 2.396 193 I HA 0.227 4.397 4.170 -0.000 0.000 0.292 193 I C -0.854 175.007 176.117 -0.426 0.000 0.999 193 I CA -0.571 60.567 61.300 -0.270 0.000 1.310 193 I CB 0.462 38.293 38.000 -0.281 0.000 1.404 193 I HN 0.467 nan 8.210 nan 0.000 0.496 194 Y N 5.539 125.701 120.300 -0.230 0.000 2.526 194 Y HA 0.371 4.921 4.550 -0.000 0.000 0.328 194 Y C -0.603 175.202 175.900 -0.159 0.000 0.995 194 Y CA -0.648 57.374 58.100 -0.128 0.000 1.304 194 Y CB 0.575 38.998 38.460 -0.061 0.000 1.096 194 Y HN 0.361 nan 8.280 nan 0.000 0.499 195 Y N 2.263 122.639 120.300 0.127 0.000 2.359 195 Y HA 0.134 4.684 4.550 -0.000 0.000 0.330 195 Y C 1.197 177.164 175.900 0.112 0.000 1.143 195 Y CA 0.417 58.579 58.100 0.104 0.000 1.318 195 Y CB 1.086 39.585 38.460 0.065 0.000 1.234 195 Y HN 0.618 nan 8.280 nan 0.000 0.522 196 Q N 0.680 120.646 119.800 0.277 0.000 2.384 196 Q HA 0.124 4.464 4.340 -0.000 0.000 0.264 196 Q C -0.136 175.957 176.000 0.156 0.000 0.825 196 Q CA 0.373 56.287 55.803 0.184 0.000 0.984 196 Q CB 1.212 30.038 28.738 0.146 0.000 1.183 196 Q HN 0.782 nan 8.270 nan 0.000 0.537 197 T N -1.345 113.316 114.554 0.177 0.000 2.883 197 T HA 0.689 5.039 4.350 -0.000 0.000 0.296 197 T C -0.837 173.942 174.700 0.133 0.000 1.117 197 T CA -0.950 61.231 62.100 0.136 0.000 1.006 197 T CB 2.507 71.448 68.868 0.121 0.000 1.191 197 T HN -0.069 nan 8.240 nan 0.000 0.508 198 R N 0.351 120.915 120.500 0.107 0.000 2.686 198 R HA 0.549 4.889 4.340 -0.000 0.000 0.286 198 R C -1.096 175.279 176.300 0.126 0.000 0.969 198 R CA -1.086 55.067 56.100 0.088 0.000 0.898 198 R CB 1.964 32.299 30.300 0.058 0.000 1.183 198 R HN 0.591 nan 8.270 nan 0.000 0.456 199 L N 2.493 123.783 121.223 0.111 0.000 2.477 199 L HA 0.041 4.381 4.340 -0.000 0.000 0.272 199 L C 0.044 177.011 176.870 0.161 0.000 1.157 199 L CA 0.657 55.583 54.840 0.143 0.000 0.889 199 L CB 0.239 42.288 42.059 -0.017 0.000 1.158 199 L HN 0.523 nan 8.230 nan 0.000 0.473 200 D N 4.551 125.063 120.400 0.186 0.000 3.168 200 D HA 0.215 4.855 4.640 -0.000 0.000 0.255 200 D C -0.662 175.710 176.300 0.120 0.000 1.314 200 D CA 0.058 54.141 54.000 0.137 0.000 0.900 200 D CB -0.039 40.835 40.800 0.124 0.000 1.072 200 D HN 0.330 nan 8.370 nan 0.000 0.487 201 K N -0.510 119.956 120.400 0.109 0.000 2.512 201 K HA 0.363 4.683 4.320 -0.000 0.000 0.263 201 K C -0.775 175.819 176.600 -0.009 0.000 0.966 201 K CA -1.013 55.299 56.287 0.042 0.000 0.851 201 K CB 1.903 34.428 32.500 0.042 0.000 1.395 201 K HN -0.203 nan 8.250 nan 0.000 0.440 202 V N 2.975 122.752 119.914 -0.228 0.000 2.521 202 V HA 0.137 4.257 4.120 -0.000 0.000 0.286 202 V C -0.080 175.893 176.094 -0.202 0.000 1.034 202 V CA 0.155 62.215 62.300 -0.401 0.000 1.045 202 V CB -0.406 30.905 31.823 -0.852 0.000 0.974 202 V HN 0.916 nan 8.190 nan 0.000 0.480 203 H N 0.801 119.810 119.070 -0.102 0.000 3.017 203 H HA 0.636 5.192 4.556 -0.000 0.000 0.346 203 H C 0.515 175.842 175.328 -0.002 0.000 1.286 203 H CA -0.167 55.871 56.048 -0.017 0.000 1.120 203 H CB 1.026 30.768 29.762 -0.034 0.000 1.860 203 H HN 0.704 nan 8.280 nan 0.000 0.542 204 T N -1.617 113.041 114.554 0.174 0.000 13.493 204 T HA -0.427 3.922 4.350 -0.000 0.000 0.418 204 T C 1.874 176.584 174.700 0.017 0.000 1.442 204 T CA 3.993 66.156 62.100 0.105 0.000 2.346 204 T CB -2.577 66.399 68.868 0.179 0.000 2.786 204 T HN 1.428 nan 8.240 nan 0.000 0.537 205 T N 0.274 114.816 114.554 -0.021 0.000 2.803 205 T HA -0.065 4.285 4.350 -0.000 0.000 0.269 205 T C 1.996 176.655 174.700 -0.067 0.000 1.052 205 T CA 1.676 63.750 62.100 -0.043 0.000 1.136 205 T CB -0.468 68.372 68.868 -0.046 0.000 0.864 205 T HN 0.767 nan 8.240 nan 0.000 0.467 206 R N 1.016 121.444 120.500 -0.119 0.000 2.297 206 R HA 0.302 4.642 4.340 -0.000 0.000 0.197 206 R C 1.129 177.401 176.300 -0.047 0.000 0.943 206 R CA -0.079 55.953 56.100 -0.113 0.000 1.038 206 R CB 0.099 30.286 30.300 -0.189 0.000 0.957 206 R HN 0.324 nan 8.270 nan 0.000 0.484 207 S N 0.403 116.115 115.700 0.020 0.000 2.572 207 S HA 0.053 4.523 4.470 -0.000 0.000 0.279 207 S C 1.326 175.920 174.600 -0.010 0.000 1.341 207 S CA -0.549 57.746 58.200 0.159 0.000 1.043 207 S CB 1.294 64.627 63.200 0.223 0.000 0.887 207 S HN 0.160 nan 8.310 nan 0.000 0.516 208 V N 2.686 122.483 119.914 -0.194 0.000 3.650 208 V HA 0.442 4.562 4.120 -0.000 0.000 0.271 208 V C -0.013 175.776 176.094 -0.509 0.000 1.281 208 V CA -0.008 62.072 62.300 -0.367 0.000 1.120 208 V CB -1.019 30.553 31.823 -0.417 0.000 0.856 208 V HN 0.638 nan 8.190 nan 0.000 0.443 209 F N 2.244 122.063 119.950 -0.218 0.000 2.445 209 F HA 0.649 5.176 4.527 -0.000 0.000 0.359 209 F C 0.234 175.918 175.800 -0.194 0.000 1.101 209 F CA -0.650 57.185 58.000 -0.275 0.000 1.177 209 F CB 0.648 39.391 39.000 -0.428 0.000 1.110 209 F HN 0.029 nan 8.300 nan 0.000 0.522 210 D N 2.874 123.273 120.400 -0.002 0.000 2.473 210 D HA 0.258 4.898 4.640 -0.000 0.000 0.253 210 D C -0.018 176.279 176.300 -0.005 0.000 1.233 210 D CA -0.390 53.600 54.000 -0.015 0.000 0.908 210 D CB 1.625 42.411 40.800 -0.024 0.000 1.170 210 D HN 0.307 nan 8.370 nan 0.000 0.558 211 V N 1.596 121.506 119.914 -0.005 0.000 3.249 211 V HA 0.195 4.315 4.120 -0.000 0.000 0.338 211 V C 1.454 177.571 176.094 0.039 0.000 1.363 211 V CA 0.046 62.360 62.300 0.024 0.000 1.205 211 V CB -0.235 31.618 31.823 0.050 0.000 1.164 211 V HN 0.398 nan 8.190 nan 0.000 0.458 212 T N 1.557 116.126 114.554 0.025 0.000 2.720 212 T HA -0.133 4.217 4.350 -0.000 0.000 0.268 212 T C 1.441 176.156 174.700 0.026 0.000 1.037 212 T CA 2.247 64.362 62.100 0.026 0.000 1.144 212 T CB -0.321 68.556 68.868 0.015 0.000 0.864 212 T HN 0.598 nan 8.240 nan 0.000 0.444 213 N N 0.879 119.593 118.700 0.022 0.000 2.214 213 N HA 0.179 4.919 4.740 -0.000 0.000 0.214 213 N C -0.635 174.891 175.510 0.026 0.000 1.132 213 N CA 0.024 53.087 53.050 0.021 0.000 0.856 213 N CB 0.781 39.277 38.487 0.015 0.000 1.020 213 N HN 0.210 nan 8.380 nan 0.000 0.509 214 V N 1.681 121.616 119.914 0.034 0.000 2.432 214 V HA 0.114 4.234 4.120 -0.000 0.000 0.271 214 V C 0.794 176.914 176.094 0.044 0.000 1.046 214 V CA -0.182 62.142 62.300 0.040 0.000 0.945 214 V CB 1.680 33.533 31.823 0.050 0.000 0.992 214 V HN 0.050 nan 8.190 nan 0.000 0.471 215 D N 2.906 123.328 120.400 0.036 0.000 2.277 215 D HA 0.112 4.752 4.640 -0.000 0.000 0.209 215 D C 0.668 176.987 176.300 0.033 0.000 0.970 215 D CA 0.650 54.669 54.000 0.032 0.000 0.874 215 D CB 0.604 41.419 40.800 0.024 0.000 0.982 215 D HN 0.380 nan 8.370 nan 0.000 0.504 216 K N 0.494 120.916 120.400 0.036 0.000 2.553 216 K HA 0.372 4.692 4.320 -0.000 0.000 0.250 216 K C -1.399 175.227 176.600 0.044 0.000 0.953 216 K CA -0.309 55.999 56.287 0.035 0.000 0.800 216 K CB 1.507 34.025 32.500 0.029 0.000 1.243 216 K HN -0.194 nan 8.250 nan 0.000 0.435 217 L N 5.090 126.343 121.223 0.051 0.000 2.399 217 L HA 0.528 4.868 4.340 -0.000 0.000 0.266 217 L C -1.742 175.158 176.870 0.050 0.000 1.114 217 L CA -2.054 52.823 54.840 0.062 0.000 0.804 217 L CB 0.749 42.863 42.059 0.091 0.000 1.146 217 L HN 0.579 nan 8.230 nan 0.000 0.451 218 P HA 0.097 nan 4.420 nan 0.000 0.269 218 P C -0.918 176.412 177.300 0.050 0.000 1.209 218 P CA -0.319 62.811 63.100 0.049 0.000 0.776 218 P CB 0.614 32.344 31.700 0.051 0.000 0.876 219 A N 2.588 125.438 122.820 0.049 0.000 2.366 219 A HA 0.481 4.800 4.320 -0.000 0.000 0.272 219 A C -0.395 177.221 177.584 0.053 0.000 1.135 219 A CA -0.155 51.910 52.037 0.047 0.000 0.804 219 A CB 0.031 19.058 19.000 0.047 0.000 1.064 219 A HN 0.371 nan 8.150 nan 0.000 0.499 220 V N 3.725 123.669 119.914 0.051 0.000 2.577 220 V HA 0.344 4.464 4.120 -0.000 0.000 0.303 220 V C -0.996 175.128 176.094 0.049 0.000 1.042 220 V CA -0.839 61.497 62.300 0.060 0.000 0.872 220 V CB 1.966 33.833 31.823 0.073 0.000 0.998 220 V HN 0.931 nan 8.190 nan 0.000 0.423 221 D N 3.205 123.633 120.400 0.047 0.000 2.268 221 D HA 0.645 5.285 4.640 -0.000 0.000 0.249 221 D C -0.469 175.856 176.300 0.042 0.000 1.008 221 D CA -0.200 53.818 54.000 0.031 0.000 0.939 221 D CB 2.331 43.136 40.800 0.010 0.000 1.170 221 D HN 0.356 nan 8.370 nan 0.000 0.468 222 I N 1.763 122.355 120.570 0.037 0.000 2.382 222 I HA 0.347 4.517 4.170 -0.000 0.000 0.286 222 I C -0.313 175.835 176.117 0.052 0.000 1.002 222 I CA -0.567 60.768 61.300 0.058 0.000 1.135 222 I CB 1.277 39.317 38.000 0.066 0.000 1.288 222 I HN 0.067 nan 8.210 nan 0.000 0.448 223 I N 6.203 126.810 120.570 0.062 0.000 2.378 223 I HA 0.268 4.438 4.170 -0.000 0.000 0.291 223 I C -0.561 175.671 176.117 0.191 0.000 0.992 223 I CA -0.769 60.559 61.300 0.046 0.000 1.154 223 I CB 1.501 39.356 38.000 -0.242 0.000 1.315 223 I HN 0.443 nan 8.210 nan 0.000 0.448 224 Y N 4.496 124.851 120.300 0.092 0.000 2.326 224 Y HA 0.509 5.059 4.550 -0.000 0.000 0.333 224 Y C 0.717 176.748 175.900 0.220 0.000 1.240 224 Y CA -0.024 58.149 58.100 0.121 0.000 1.365 224 Y CB 1.440 39.996 38.460 0.159 0.000 1.289 224 Y HN 0.538 nan 8.280 nan 0.000 0.548 225 G N 4.025 112.697 108.800 -0.212 0.000 2.416 225 G HA2 0.536 4.496 3.960 -0.000 0.000 0.324 225 G HA3 0.536 4.496 3.960 -0.000 0.000 0.324 225 G C -2.135 172.823 174.900 0.097 0.000 1.194 225 G CA -0.433 44.639 45.100 -0.047 0.000 0.922 225 G HN 0.729 nan 8.290 nan 0.000 0.467 226 Y N -1.542 118.803 120.300 0.075 0.000 2.779 226 Y HA 0.508 5.058 4.550 -0.000 0.000 0.340 226 Y C -0.337 175.610 175.900 0.078 0.000 1.252 226 Y CA -1.599 56.554 58.100 0.088 0.000 1.072 226 Y CB 0.535 39.104 38.460 0.182 0.000 1.343 226 Y HN 0.503 nan 8.280 nan 0.000 0.450 227 Q N 1.801 121.731 119.800 0.218 0.000 2.315 227 Q HA 0.115 4.455 4.340 -0.000 0.000 0.289 227 Q C -0.642 175.413 176.000 0.093 0.000 1.044 227 Q CA 1.285 57.154 55.803 0.111 0.000 0.920 227 Q CB 0.062 28.876 28.738 0.126 0.000 1.214 227 Q HN 0.734 nan 8.270 nan 0.000 0.392 228 D N 1.125 121.521 120.400 -0.007 0.000 2.945 228 D HA -0.138 4.502 4.640 -0.000 0.000 0.225 228 D C -0.749 175.467 176.300 -0.140 0.000 1.158 228 D CA 1.124 55.114 54.000 -0.016 0.000 0.805 228 D CB -0.920 39.927 40.800 0.078 0.000 1.098 228 D HN 0.731 nan 8.370 nan 0.000 0.426 229 D N 0.528 120.682 120.400 -0.411 0.000 2.417 229 D HA 0.192 4.832 4.640 -0.000 0.000 0.250 229 D C -2.167 173.949 176.300 -0.308 0.000 1.166 229 D CA -1.000 52.598 54.000 -0.670 0.000 0.881 229 D CB 0.622 40.946 40.800 -0.794 0.000 1.164 229 D HN 0.092 nan 8.370 nan 0.000 0.467 230 P HA 0.104 nan 4.420 nan 0.000 0.278 230 P C 0.279 177.397 177.300 -0.304 0.000 1.238 230 P CA -0.338 62.490 63.100 -0.454 0.000 0.794 230 P CB 1.435 32.465 31.700 -1.117 0.000 0.955 231 E N 1.962 122.049 120.200 -0.187 0.000 2.230 231 E HA -0.154 4.195 4.350 -0.000 0.000 0.192 231 E C 1.289 177.965 176.600 0.125 0.000 0.987 231 E CA 0.505 56.927 56.400 0.037 0.000 0.841 231 E CB -0.380 29.318 29.700 -0.003 0.000 0.783 231 E HN 0.516 nan 8.360 nan 0.000 0.481 232 Y N -0.764 119.615 120.300 0.131 0.000 2.569 232 Y HA -0.083 4.467 4.550 -0.000 0.000 0.293 232 Y C 1.786 177.742 175.900 0.094 0.000 1.144 232 Y CA 0.431 58.593 58.100 0.103 0.000 1.321 232 Y CB -0.460 38.042 38.460 0.071 0.000 0.982 232 Y HN 0.030 nan 8.280 nan 0.000 0.558 233 M N -0.610 119.029 119.600 0.066 0.000 2.200 233 M HA -0.109 4.371 4.480 -0.000 0.000 0.265 233 M C 1.523 177.788 176.300 -0.058 0.000 1.066 233 M CA 1.344 56.640 55.300 -0.007 0.000 1.127 233 M CB -1.223 31.258 32.600 -0.198 0.000 1.379 233 M HN 0.422 nan 8.290 nan 0.000 0.420 234 Y N 0.894 121.215 120.300 0.036 0.000 2.293 234 Y HA -0.175 4.375 4.550 -0.000 0.000 0.291 234 Y C 2.219 178.155 175.900 0.060 0.000 1.137 234 Y CA 0.922 59.042 58.100 0.033 0.000 1.202 234 Y CB -0.609 37.843 38.460 -0.013 0.000 0.990 234 Y HN 0.281 nan 8.280 nan 0.000 0.537 235 D N -0.197 120.340 120.400 0.228 0.000 2.178 235 D HA -0.128 4.512 4.640 -0.000 0.000 0.202 235 D C 2.228 178.624 176.300 0.160 0.000 0.974 235 D CA 1.278 55.381 54.000 0.171 0.000 0.841 235 D CB -0.342 40.559 40.800 0.169 0.000 0.953 235 D HN 0.354 nan 8.370 nan 0.000 0.478 236 A N 0.487 123.413 122.820 0.177 0.000 1.930 236 A HA -0.102 4.218 4.320 -0.000 0.000 0.217 236 A C 2.442 180.170 177.584 0.241 0.000 1.175 236 A CA 1.430 53.595 52.037 0.212 0.000 0.627 236 A CB -0.356 18.745 19.000 0.168 0.000 0.815 236 A HN 0.123 nan 8.150 nan 0.000 0.443 237 S N -0.064 115.721 115.700 0.141 0.000 2.368 237 S HA -0.078 4.392 4.470 -0.000 0.000 0.224 237 S C 1.804 176.489 174.600 0.142 0.000 1.029 237 S CA 1.384 59.656 58.200 0.120 0.000 0.988 237 S CB -0.459 62.782 63.200 0.068 0.000 0.838 237 S HN 0.550 nan 8.310 nan 0.000 0.462 238 I N 1.403 122.051 120.570 0.129 0.000 2.179 238 I HA -0.178 3.992 4.170 -0.000 0.000 0.242 238 I C 2.677 178.840 176.117 0.077 0.000 1.088 238 I CA 1.062 62.421 61.300 0.099 0.000 1.357 238 I CB -0.298 37.755 38.000 0.089 0.000 1.051 238 I HN 0.165 nan 8.210 nan 0.000 0.409 239 K N 0.777 121.223 120.400 0.077 0.000 2.097 239 K HA -0.201 4.119 4.320 -0.000 0.000 0.206 239 K C 1.617 178.145 176.600 -0.121 0.000 1.049 239 K CA 1.764 58.037 56.287 -0.024 0.000 0.933 239 K CB -0.240 32.233 32.500 -0.044 0.000 0.717 239 K HN 0.440 nan 8.250 nan 0.000 0.442 240 H N -1.242 117.849 119.070 0.034 0.000 2.533 240 H HA 0.181 4.736 4.556 -0.000 0.000 0.271 240 H C 0.740 176.086 175.328 0.030 0.000 1.000 240 H CA 0.621 56.686 56.048 0.029 0.000 1.149 240 H CB 0.301 30.080 29.762 0.028 0.000 1.375 240 H HN 0.441 nan 8.280 nan 0.000 0.582 241 G N 1.259 110.121 108.800 0.102 0.000 2.273 241 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.280 241 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.280 241 G C 0.443 175.391 174.900 0.080 0.000 1.047 241 G CA 0.295 45.439 45.100 0.074 0.000 0.869 241 G HN 0.498 nan 8.290 nan 0.000 0.502 242 V N -2.986 116.983 119.914 0.092 0.000 2.963 242 V HA 0.514 4.634 4.120 -0.000 0.000 0.306 242 V C 1.397 177.533 176.094 0.070 0.000 1.077 242 V CA 0.225 62.572 62.300 0.078 0.000 1.124 242 V CB 1.139 33.006 31.823 0.075 0.000 0.987 242 V HN 0.121 nan 8.190 nan 0.000 0.487 243 K N 2.572 123.012 120.400 0.066 0.000 2.361 243 K HA 0.326 4.646 4.320 -0.000 0.000 0.196 243 K C 0.654 177.297 176.600 0.072 0.000 1.039 243 K CA 1.039 57.365 56.287 0.065 0.000 1.001 243 K CB 0.452 32.989 32.500 0.062 0.000 0.795 243 K HN 1.024 nan 8.250 nan 0.000 0.495 244 G N 0.458 109.304 108.800 0.076 0.000 2.704 244 G HA2 0.661 4.621 3.960 -0.000 0.000 0.293 244 G HA3 0.661 4.621 3.960 -0.000 0.000 0.293 244 G C -1.424 173.528 174.900 0.087 0.000 1.421 244 G CA -0.663 44.488 45.100 0.085 0.000 0.870 244 G HN -0.011 nan 8.290 nan 0.000 0.492 245 I N 0.580 121.207 120.570 0.095 0.000 2.534 245 I HA 0.347 4.517 4.170 -0.000 0.000 0.288 245 I C -0.662 175.524 176.117 0.116 0.000 1.077 245 I CA -1.051 60.311 61.300 0.103 0.000 1.051 245 I CB 2.498 40.576 38.000 0.131 0.000 1.234 245 I HN 0.154 nan 8.210 nan 0.000 0.425 246 V N 6.010 125.993 119.914 0.115 0.000 2.370 246 V HA 0.211 4.331 4.120 -0.000 0.000 0.279 246 V C -0.843 175.350 176.094 0.166 0.000 1.029 246 V CA -0.600 61.772 62.300 0.120 0.000 0.870 246 V CB 1.378 33.263 31.823 0.103 0.000 0.984 246 V HN 0.496 nan 8.190 nan 0.000 0.451 247 Y N 4.923 125.242 120.300 0.031 0.000 2.404 247 Y HA 0.606 5.156 4.550 -0.000 0.000 0.344 247 Y C 0.542 176.436 175.900 -0.010 0.000 0.970 247 Y CA -1.271 56.850 58.100 0.036 0.000 1.180 247 Y CB 0.997 39.497 38.460 0.066 0.000 1.138 247 Y HN 0.669 nan 8.280 nan 0.000 0.510 248 A N 6.143 128.746 122.820 -0.362 0.000 3.037 248 A HA 0.455 4.775 4.320 -0.000 0.000 0.272 248 A C 0.904 177.936 177.584 -0.920 0.000 1.723 248 A CA 0.185 51.937 52.037 -0.475 0.000 1.413 248 A CB -1.288 17.560 19.000 -0.255 0.000 1.112 248 A HN 0.990 nan 8.150 nan 0.000 0.606 249 G N 0.727 108.829 108.800 -1.165 0.000 2.667 249 G HA2 0.417 4.377 3.960 -0.000 0.000 0.250 249 G HA3 0.417 4.377 3.960 -0.000 0.000 0.250 249 G C 0.227 174.826 174.900 -0.500 0.000 1.212 249 G CA -0.682 43.716 45.100 -1.170 0.000 0.874 249 G HN 0.605 nan 8.290 nan 0.000 0.561 250 M N 1.492 120.933 119.600 -0.264 0.000 2.219 250 M HA 0.343 4.823 4.480 -0.000 0.000 0.353 250 M C 1.360 177.609 176.300 -0.085 0.000 1.304 250 M CA 1.264 56.484 55.300 -0.133 0.000 1.115 250 M CB 0.618 33.197 32.600 -0.035 0.000 1.664 250 M HN 1.090 nan 8.290 nan 0.000 0.459 251 G N 2.578 111.332 108.800 -0.076 0.000 2.591 251 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.298 251 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.298 251 G C 0.185 175.053 174.900 -0.053 0.000 1.195 251 G CA 0.073 45.145 45.100 -0.048 0.000 0.989 251 G HN 1.073 nan 8.290 nan 0.000 0.551 252 A N 0.896 123.699 122.820 -0.028 0.000 3.135 252 A HA 0.646 4.965 4.320 -0.000 0.000 0.253 252 A C 1.899 179.478 177.584 -0.009 0.000 1.638 252 A CA 1.390 53.416 52.037 -0.019 0.000 1.295 252 A CB -1.255 17.743 19.000 -0.003 0.000 1.106 252 A HN 2.821 nan 8.150 nan 0.000 0.648 253 G N 0.121 108.900 108.800 -0.035 0.000 2.198 253 G HA2 -0.232 3.727 3.960 -0.000 0.000 0.260 253 G HA3 -0.232 3.727 3.960 -0.000 0.000 0.260 253 G C 0.302 175.298 174.900 0.159 0.000 1.025 253 G CA 0.350 45.461 45.100 0.018 0.000 0.769 253 G HN 0.785 nan 8.290 nan 0.000 0.507 254 S N -0.409 115.351 115.700 0.100 0.000 2.533 254 S HA 0.463 4.933 4.470 -0.000 0.000 0.282 254 S C 0.782 175.503 174.600 0.203 0.000 1.304 254 S CA 0.088 58.353 58.200 0.108 0.000 1.063 254 S CB 1.712 64.939 63.200 0.045 0.000 0.881 254 S HN 1.507 nan 8.310 nan 0.000 0.493 255 V N 1.677 121.646 119.914 0.091 0.000 2.539 255 V HA 0.768 4.888 4.120 -0.000 0.000 0.292 255 V C 0.435 176.503 176.094 -0.044 0.000 1.045 255 V CA -0.953 61.331 62.300 -0.027 0.000 0.945 255 V CB 1.248 32.934 31.823 -0.227 0.000 0.993 255 V HN 0.869 nan 8.190 nan 0.000 0.464 256 S N 3.299 118.962 115.700 -0.061 0.000 2.671 256 S HA 0.403 4.872 4.470 -0.000 0.000 0.272 256 S C 0.851 175.389 174.600 -0.103 0.000 1.174 256 S CA -0.249 57.912 58.200 -0.065 0.000 1.004 256 S CB 0.762 63.924 63.200 -0.063 0.000 1.077 256 S HN 0.767 nan 8.310 nan 0.000 0.553 257 K N 0.347 120.696 120.400 -0.085 0.000 2.097 257 K HA -0.049 4.271 4.320 -0.000 0.000 0.206 257 K C 2.444 178.971 176.600 -0.121 0.000 1.049 257 K CA 1.386 57.619 56.287 -0.090 0.000 0.933 257 K CB -0.212 32.251 32.500 -0.062 0.000 0.717 257 K HN 0.500 nan 8.250 nan 0.000 0.442 258 R N -0.283 120.142 120.500 -0.125 0.000 2.093 258 R HA -0.008 4.332 4.340 -0.000 0.000 0.224 258 R C 2.483 178.637 176.300 -0.245 0.000 1.101 258 R CA 1.080 57.093 56.100 -0.145 0.000 0.979 258 R CB -0.277 29.957 30.300 -0.111 0.000 0.877 258 R HN 0.261 nan 8.270 nan 0.000 0.441 259 G N 0.924 109.563 108.800 -0.268 0.000 2.403 259 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.216 259 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.216 259 G C 1.110 175.656 174.900 -0.589 0.000 1.154 259 G CA 0.620 45.438 45.100 -0.471 0.000 0.784 259 G HN 0.222 nan 8.290 nan 0.000 0.538 260 D N 1.239 121.416 120.400 -0.371 0.000 2.097 260 D HA -0.071 4.569 4.640 -0.000 0.000 0.195 260 D C 2.768 178.889 176.300 -0.298 0.000 0.989 260 D CA 1.291 55.110 54.000 -0.301 0.000 0.827 260 D CB -0.219 40.468 40.800 -0.189 0.000 0.966 260 D HN 0.219 nan 8.370 nan 0.000 0.456 261 A N 0.531 123.191 122.820 -0.266 0.000 1.902 261 A HA -0.023 4.297 4.320 -0.000 0.000 0.217 261 A C 2.415 179.829 177.584 -0.282 0.000 1.181 261 A CA 2.179 54.087 52.037 -0.216 0.000 0.623 261 A CB -1.147 17.762 19.000 -0.153 0.000 0.818 261 A HN 0.375 nan 8.150 nan 0.000 0.443 262 G N -0.060 108.451 108.800 -0.481 0.000 2.418 262 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.217 262 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.217 262 G C 1.537 176.081 174.900 -0.592 0.000 1.158 262 G CA 1.103 45.815 45.100 -0.648 0.000 0.771 262 G HN 0.470 nan 8.290 nan 0.000 0.545 263 I N 0.130 120.285 120.570 -0.691 0.000 2.202 263 I HA -0.138 4.031 4.170 -0.000 0.000 0.242 263 I C 3.033 179.040 176.117 -0.183 0.000 1.091 263 I CA 0.926 62.014 61.300 -0.353 0.000 1.368 263 I CB -0.189 37.601 38.000 -0.349 0.000 1.058 263 I HN 0.097 nan 8.210 nan 0.000 0.410 264 R N 0.619 121.006 120.500 -0.188 0.000 2.115 264 R HA -0.177 4.162 4.340 -0.000 0.000 0.230 264 R C 2.285 178.538 176.300 -0.077 0.000 1.111 264 R CA 1.049 57.081 56.100 -0.113 0.000 0.976 264 R CB -0.266 29.969 30.300 -0.108 0.000 0.870 264 R HN 0.324 nan 8.270 nan 0.000 0.445 265 K N 0.761 121.109 120.400 -0.087 0.000 2.103 265 K HA -0.059 4.261 4.320 -0.000 0.000 0.204 265 K C 2.005 178.600 176.600 -0.009 0.000 1.052 265 K CA 1.168 57.430 56.287 -0.041 0.000 0.945 265 K CB 0.006 32.484 32.500 -0.036 0.000 0.722 265 K HN 0.133 nan 8.250 nan 0.000 0.443 266 A N 1.320 124.139 122.820 -0.002 0.000 1.930 266 A HA -0.140 4.180 4.320 -0.000 0.000 0.217 266 A C 1.738 179.337 177.584 0.024 0.000 1.175 266 A CA 1.399 53.459 52.037 0.039 0.000 0.627 266 A CB -0.347 18.703 19.000 0.084 0.000 0.815 266 A HN 0.432 nan 8.150 nan 0.000 0.443 267 E N 0.398 120.599 120.200 0.001 0.000 2.150 267 E HA -0.132 4.217 4.350 -0.000 0.000 0.193 267 E C 2.165 178.767 176.600 0.003 0.000 0.985 267 E CA 1.251 57.652 56.400 0.001 0.000 0.814 267 E CB -0.167 29.523 29.700 -0.015 0.000 0.752 267 E HN 0.789 nan 8.360 nan 0.000 0.466 268 S N 0.490 116.189 115.700 -0.002 0.000 2.515 268 S HA -0.003 4.467 4.470 -0.000 0.000 0.231 268 S C 1.579 176.184 174.600 0.009 0.000 0.987 268 S CA 0.557 58.757 58.200 -0.000 0.000 0.936 268 S CB 0.143 63.340 63.200 -0.006 0.000 0.766 268 S HN -0.007 nan 8.310 nan 0.000 0.528 269 K N 0.622 121.032 120.400 0.016 0.000 2.372 269 K HA 0.311 4.631 4.320 -0.000 0.000 0.200 269 K C 1.250 177.866 176.600 0.027 0.000 1.022 269 K CA 0.538 56.838 56.287 0.022 0.000 1.125 269 K CB 0.248 32.766 32.500 0.029 0.000 0.855 269 K HN 0.556 nan 8.250 nan 0.000 0.524 270 G N 1.629 110.445 108.800 0.026 0.000 2.175 270 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.244 270 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.244 270 G C 0.184 175.108 174.900 0.040 0.000 0.982 270 G CA -0.262 44.857 45.100 0.031 0.000 0.641 270 G HN 0.269 nan 8.290 nan 0.000 0.527 271 I N 1.684 122.280 120.570 0.043 0.000 2.471 271 I HA 0.288 4.458 4.170 -0.000 0.000 0.286 271 I C 0.833 176.982 176.117 0.052 0.000 1.079 271 I CA -0.634 60.698 61.300 0.054 0.000 1.398 271 I CB 1.390 39.429 38.000 0.065 0.000 1.403 271 I HN -0.121 nan 8.210 nan 0.000 0.530 272 V N 7.966 127.917 119.914 0.061 0.000 2.427 272 V HA 0.149 4.269 4.120 -0.000 0.000 0.268 272 V C 0.275 176.404 176.094 0.059 0.000 1.046 272 V CA -0.374 61.962 62.300 0.060 0.000 0.970 272 V CB 1.082 32.954 31.823 0.082 0.000 1.001 272 V HN 0.391 nan 8.190 nan 0.000 0.476 273 V N 6.006 125.942 119.914 0.036 0.000 2.483 273 V HA 0.527 4.647 4.120 -0.000 0.000 0.295 273 V C -0.120 175.966 176.094 -0.014 0.000 1.035 273 V CA -0.561 61.759 62.300 0.034 0.000 0.896 273 V CB 1.974 33.816 31.823 0.031 0.000 0.986 273 V HN 0.581 nan 8.190 nan 0.000 0.447 274 V N 5.195 125.095 119.914 -0.024 0.000 2.487 274 V HA 0.475 4.595 4.120 -0.000 0.000 0.298 274 V C 0.003 176.070 176.094 -0.045 0.000 1.028 274 V CA -0.854 61.358 62.300 -0.146 0.000 0.860 274 V CB 1.940 33.554 31.823 -0.348 0.000 0.991 274 V HN 0.803 nan 8.190 nan 0.000 0.427 275 R N 2.575 123.051 120.500 -0.040 0.000 2.210 275 R HA 0.486 4.826 4.340 -0.000 0.000 0.338 275 R C 0.307 176.600 176.300 -0.011 0.000 1.062 275 R CA 0.018 56.166 56.100 0.080 0.000 0.902 275 R CB 1.335 31.708 30.300 0.123 0.000 1.050 275 R HN 0.760 nan 8.270 nan 0.000 0.461 276 S N 1.380 117.063 115.700 -0.028 0.000 2.505 276 S HA 0.486 4.955 4.470 -0.000 0.000 0.273 276 S C -0.350 174.172 174.600 -0.130 0.000 1.123 276 S CA -0.474 57.687 58.200 -0.065 0.000 1.006 276 S CB 1.330 64.506 63.200 -0.041 0.000 1.243 276 S HN 0.457 nan 8.310 nan 0.000 0.498 277 S N -1.084 114.535 115.700 -0.135 0.000 2.536 277 S HA 0.423 4.893 4.470 -0.000 0.000 0.271 277 S C 0.169 174.662 174.600 -0.178 0.000 1.134 277 S CA -0.726 57.372 58.200 -0.169 0.000 0.897 277 S CB 1.249 64.392 63.200 -0.095 0.000 1.094 277 S HN 0.751 nan 8.310 nan 0.000 0.473 278 R N 1.575 121.926 120.500 -0.247 0.000 2.297 278 R HA 0.084 4.424 4.340 -0.000 0.000 0.197 278 R C 1.517 177.769 176.300 -0.080 0.000 0.943 278 R CA 1.202 57.174 56.100 -0.215 0.000 1.038 278 R CB -1.040 28.978 30.300 -0.470 0.000 0.957 278 R HN 0.672 nan 8.270 nan 0.000 0.484 279 T N -2.539 111.968 114.554 -0.078 0.000 2.684 279 T HA 0.022 4.372 4.350 -0.000 0.000 0.267 279 T C 1.758 176.445 174.700 -0.022 0.000 1.036 279 T CA 1.487 63.563 62.100 -0.040 0.000 1.148 279 T CB -0.266 68.578 68.868 -0.039 0.000 0.863 279 T HN 0.508 nan 8.240 nan 0.000 0.436 280 G N 0.245 109.031 108.800 -0.023 0.000 2.336 280 G HA2 0.054 4.014 3.960 -0.000 0.000 0.194 280 G HA3 0.054 4.014 3.960 -0.000 0.000 0.194 280 G C 0.293 175.184 174.900 -0.015 0.000 0.999 280 G CA 0.316 45.407 45.100 -0.015 0.000 0.669 280 G HN 1.660 nan 8.290 nan 0.000 0.482 281 S N -1.359 114.330 115.700 -0.017 0.000 2.636 281 S HA 0.898 5.368 4.470 -0.000 0.000 0.266 281 S C 0.203 174.796 174.600 -0.012 0.000 1.147 281 S CA 0.676 58.867 58.200 -0.014 0.000 0.815 281 S CB 1.570 64.754 63.200 -0.026 0.000 1.119 281 S HN 2.518 nan 8.310 nan 0.000 0.470 282 G N -0.072 108.724 108.800 -0.006 0.000 2.603 282 G HA2 0.159 4.119 3.960 -0.000 0.000 0.686 282 G HA3 0.159 4.119 3.960 -0.000 0.000 0.686 282 G C -1.267 173.644 174.900 0.019 0.000 1.286 282 G CA -0.523 44.577 45.100 -0.001 0.000 0.871 282 G HN 1.091 nan 8.290 nan 0.000 0.568 283 I N 0.365 120.950 120.570 0.026 0.000 2.353 283 I HA 0.397 4.567 4.170 -0.000 0.000 0.293 283 I C 0.792 176.931 176.117 0.037 0.000 0.992 283 I CA -0.660 60.668 61.300 0.047 0.000 1.268 283 I CB 1.263 39.298 38.000 0.059 0.000 1.387 283 I HN 0.354 nan 8.210 nan 0.000 0.478 284 V N 8.907 128.846 119.914 0.041 0.000 2.334 284 V HA 0.253 4.373 4.120 -0.000 0.000 0.267 284 V C -1.903 174.222 176.094 0.052 0.000 1.040 284 V CA -1.364 60.953 62.300 0.028 0.000 0.866 284 V CB 1.036 32.863 31.823 0.006 0.000 1.019 284 V HN 0.614 nan 8.190 nan 0.000 0.468 285 P HA 0.386 nan 4.420 nan 0.000 0.276 285 P C -2.783 174.551 177.300 0.057 0.000 1.244 285 P CA -2.067 61.070 63.100 0.062 0.000 0.801 285 P CB 0.319 32.042 31.700 0.040 0.000 1.006 286 P HA 0.212 nan 4.420 nan 0.000 0.268 286 P C -0.688 176.630 177.300 0.029 0.000 1.205 286 P CA 0.698 63.832 63.100 0.056 0.000 0.771 286 P CB 0.210 31.947 31.700 0.062 0.000 0.858 287 D N 1.065 121.476 120.400 0.019 0.000 2.763 287 D HA 0.353 4.993 4.640 -0.000 0.000 0.235 287 D C 0.311 176.612 176.300 0.001 0.000 1.334 287 D CA -0.603 53.402 54.000 0.008 0.000 0.950 287 D CB 1.335 42.139 40.800 0.006 0.000 1.433 287 D HN 0.182 nan 8.370 nan 0.000 0.580 288 A N 2.357 125.177 122.820 -0.001 0.000 2.168 288 A HA 0.208 4.528 4.320 -0.000 0.000 0.215 288 A C 1.789 179.365 177.584 -0.012 0.000 1.152 288 A CA 1.285 53.318 52.037 -0.006 0.000 0.716 288 A CB -0.112 18.886 19.000 -0.004 0.000 0.794 288 A HN 0.543 nan 8.150 nan 0.000 0.465 289 G N -1.275 107.517 108.800 -0.013 0.000 2.712 289 G HA2 0.221 4.180 3.960 -0.000 0.000 0.212 289 G HA3 0.221 4.180 3.960 -0.000 0.000 0.212 289 G C 0.601 175.484 174.900 -0.028 0.000 1.142 289 G CA -0.036 45.052 45.100 -0.019 0.000 0.789 289 G HN 0.578 nan 8.290 nan 0.000 0.535 290 Q N 0.356 120.139 119.800 -0.028 0.000 2.377 290 Q HA 0.368 4.708 4.340 -0.000 0.000 0.271 290 Q C -2.573 173.399 176.000 -0.047 0.000 1.077 290 Q CA -2.098 53.680 55.803 -0.042 0.000 0.820 290 Q CB 2.740 31.459 28.738 -0.031 0.000 1.347 290 Q HN 0.045 nan 8.270 nan 0.000 0.444 291 P HA 0.279 nan 4.420 nan 0.000 0.276 291 P C 0.007 177.268 177.300 -0.065 0.000 1.261 291 P CA 0.227 63.283 63.100 -0.072 0.000 0.800 291 P CB 0.500 32.138 31.700 -0.104 0.000 1.066 292 G N -0.796 107.972 108.800 -0.053 0.000 2.787 292 G HA2 -0.148 3.811 3.960 -0.000 0.000 0.685 292 G HA3 -0.148 3.811 3.960 -0.000 0.000 0.685 292 G C -0.640 174.232 174.900 -0.047 0.000 1.437 292 G CA -0.587 44.486 45.100 -0.045 0.000 0.872 292 G HN 0.540 nan 8.290 nan 0.000 0.566 293 L N -0.500 120.680 121.223 -0.072 0.000 2.479 293 L HA 0.692 5.032 4.340 -0.000 0.000 0.249 293 L C 1.297 178.073 176.870 -0.156 0.000 1.178 293 L CA -0.769 54.006 54.840 -0.108 0.000 0.811 293 L CB 0.968 42.934 42.059 -0.156 0.000 1.187 293 L HN 0.935 nan 8.230 nan 0.000 0.480 294 V N -2.076 117.728 119.914 -0.182 0.000 2.667 294 V HA 0.620 4.740 4.120 -0.000 0.000 0.308 294 V C 0.448 176.335 176.094 -0.346 0.000 1.048 294 V CA -0.464 61.731 62.300 -0.175 0.000 0.928 294 V CB 1.341 33.141 31.823 -0.039 0.000 1.004 294 V HN 0.832 nan 8.190 nan 0.000 0.444 295 A N 1.411 124.082 122.820 -0.247 0.000 2.251 295 A HA 0.192 4.512 4.320 -0.000 0.000 0.209 295 A C 1.128 178.763 177.584 0.086 0.000 1.187 295 A CA 0.773 52.709 52.037 -0.168 0.000 0.823 295 A CB -0.963 18.008 19.000 -0.049 0.000 0.846 295 A HN 1.367 nan 8.150 nan 0.000 0.486 296 D N -0.635 119.782 120.400 0.028 0.000 3.996 296 D HA -0.277 4.362 4.640 -0.000 0.000 0.140 296 D C 1.189 177.557 176.300 0.114 0.000 0.829 296 D CA 2.872 56.938 54.000 0.109 0.000 1.111 296 D CB -1.264 39.618 40.800 0.137 0.000 0.516 296 D HN 0.700 nan 8.370 nan 0.000 0.517 297 S N 0.185 115.969 115.700 0.141 0.000 2.539 297 S HA 0.372 4.842 4.470 -0.000 0.000 0.221 297 S C 0.983 175.644 174.600 0.100 0.000 0.987 297 S CA -0.377 57.892 58.200 0.116 0.000 0.929 297 S CB 0.051 63.336 63.200 0.142 0.000 0.832 297 S HN 0.361 nan 8.310 nan 0.000 0.492 298 L N 3.665 124.953 121.223 0.107 0.000 2.410 298 L HA 0.300 4.640 4.340 -0.000 0.000 0.273 298 L C 0.961 177.851 176.870 0.033 0.000 1.152 298 L CA -0.442 54.426 54.840 0.046 0.000 0.855 298 L CB 0.810 42.923 42.059 0.089 0.000 1.129 298 L HN 0.377 nan 8.230 nan 0.000 0.463 299 S N 2.958 118.646 115.700 -0.020 0.000 2.608 299 S HA 0.232 4.702 4.470 -0.000 0.000 0.261 299 S C -1.844 172.760 174.600 0.007 0.000 1.314 299 S CA -1.102 57.091 58.200 -0.011 0.000 0.992 299 S CB 0.740 63.927 63.200 -0.023 0.000 0.935 299 S HN 0.418 nan 8.310 nan 0.000 0.564 300 P HA -0.061 nan 4.420 nan 0.000 0.215 300 P C 1.547 178.873 177.300 0.044 0.000 1.153 300 P CA 1.967 65.084 63.100 0.029 0.000 0.853 300 P CB -0.277 31.436 31.700 0.022 0.000 0.788 301 A N -0.069 122.768 122.820 0.028 0.000 1.873 301 A HA -0.191 4.129 4.320 -0.000 0.000 0.215 301 A C 2.079 179.678 177.584 0.025 0.000 1.186 301 A CA 1.682 53.737 52.037 0.030 0.000 0.616 301 A CB -0.964 18.050 19.000 0.023 0.000 0.823 301 A HN 0.147 nan 8.150 nan 0.000 0.442 302 K N -0.079 120.297 120.400 -0.041 0.000 2.167 302 K HA 0.008 4.328 4.320 -0.000 0.000 0.203 302 K C 2.217 178.805 176.600 -0.019 0.000 1.052 302 K CA 1.156 57.358 56.287 -0.142 0.000 0.956 302 K CB -0.096 32.091 32.500 -0.522 0.000 0.735 302 K HN 0.387 nan 8.250 nan 0.000 0.451 303 S N 1.159 116.904 115.700 0.075 0.000 2.382 303 S HA -0.141 4.329 4.470 -0.000 0.000 0.228 303 S C 1.899 176.649 174.600 0.250 0.000 1.027 303 S CA 1.050 59.419 58.200 0.281 0.000 0.991 303 S CB -0.122 63.267 63.200 0.315 0.000 0.823 303 S HN 0.314 nan 8.310 nan 0.000 0.469 304 R N 0.947 121.539 120.500 0.154 0.000 2.073 304 R HA -0.062 4.278 4.340 -0.000 0.000 0.234 304 R C 1.955 178.318 176.300 0.105 0.000 1.134 304 R CA 1.313 57.490 56.100 0.127 0.000 0.952 304 R CB -0.299 30.057 30.300 0.094 0.000 0.850 304 R HN 0.264 nan 8.270 nan 0.000 0.433 305 I N 1.313 121.951 120.570 0.114 0.000 2.163 305 I HA -0.266 3.904 4.170 -0.000 0.000 0.243 305 I C 2.407 178.494 176.117 -0.050 0.000 1.085 305 I CA 0.966 62.336 61.300 0.116 0.000 1.347 305 I CB -1.235 36.906 38.000 0.235 0.000 1.044 305 I HN 0.303 nan 8.210 nan 0.000 0.408 306 L N 0.698 121.882 121.223 -0.066 0.000 2.017 306 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 306 L C 2.348 179.015 176.870 -0.338 0.000 1.073 306 L CA 1.598 56.212 54.840 -0.377 0.000 0.745 306 L CB -0.900 40.879 42.059 -0.467 0.000 0.894 306 L HN 0.139 nan 8.230 nan 0.000 0.432 307 L N -0.693 120.510 121.223 -0.034 0.000 2.079 307 L HA -0.222 4.118 4.340 -0.000 0.000 0.210 307 L C 2.510 179.397 176.870 0.028 0.000 1.081 307 L CA 2.237 57.156 54.840 0.131 0.000 0.752 307 L CB -0.612 41.618 42.059 0.284 0.000 0.896 307 L HN 0.481 nan 8.230 nan 0.000 0.433 308 M N -1.634 117.965 119.600 -0.002 0.000 2.159 308 M HA -0.219 4.260 4.480 -0.000 0.000 0.263 308 M C 1.951 178.211 176.300 -0.067 0.000 1.063 308 M CA 1.802 57.103 55.300 0.002 0.000 1.110 308 M CB -0.053 32.573 32.600 0.045 0.000 1.374 308 M HN 0.336 nan 8.290 nan 0.000 0.411 309 L N -0.629 120.449 121.223 -0.241 0.000 2.270 309 L HA 0.007 4.347 4.340 -0.000 0.000 0.210 309 L C 2.633 179.346 176.870 -0.262 0.000 1.104 309 L CA 0.636 55.244 54.840 -0.387 0.000 0.804 309 L CB -0.763 40.761 42.059 -0.892 0.000 0.937 309 L HN 0.339 nan 8.230 nan 0.000 0.450 310 A N 0.199 122.873 122.820 -0.244 0.000 1.969 310 A HA -0.090 4.230 4.320 -0.000 0.000 0.218 310 A C 2.160 179.812 177.584 0.115 0.000 1.169 310 A CA 1.078 53.126 52.037 0.019 0.000 0.635 310 A CB -0.498 18.564 19.000 0.103 0.000 0.810 310 A HN 0.367 nan 8.150 nan 0.000 0.445 311 L N 0.184 121.449 121.223 0.070 0.000 2.465 311 L HA -0.088 4.252 4.340 -0.000 0.000 0.224 311 L C 2.661 179.572 176.870 0.068 0.000 1.145 311 L CA 1.401 56.291 54.840 0.083 0.000 0.834 311 L CB -0.493 41.610 42.059 0.072 0.000 0.944 311 L HN 0.638 nan 8.230 nan 0.000 0.451 312 T N -4.036 110.550 114.554 0.054 0.000 3.055 312 T HA -0.043 4.307 4.350 -0.000 0.000 0.265 312 T C 1.692 176.425 174.700 0.056 0.000 1.111 312 T CA 0.528 62.657 62.100 0.049 0.000 1.118 312 T CB 0.123 69.012 68.868 0.036 0.000 0.909 312 T HN 0.298 nan 8.240 nan 0.000 0.501 313 K N -0.015 120.431 120.400 0.077 0.000 2.286 313 K HA 0.274 4.594 4.320 -0.000 0.000 0.203 313 K C 0.896 177.552 176.600 0.093 0.000 1.078 313 K CA 0.481 56.811 56.287 0.072 0.000 0.957 313 K CB 0.557 33.090 32.500 0.056 0.000 1.018 313 K HN 0.277 nan 8.250 nan 0.000 0.484 314 T N -0.673 113.961 114.554 0.134 0.000 2.792 314 T HA 0.165 4.515 4.350 -0.000 0.000 0.303 314 T C -0.416 174.360 174.700 0.126 0.000 1.310 314 T CA -0.568 61.607 62.100 0.125 0.000 1.007 314 T CB 1.877 70.830 68.868 0.142 0.000 1.335 314 T HN 0.194 nan 8.240 nan 0.000 0.504 315 T N -0.394 114.218 114.554 0.096 0.000 3.091 315 T HA 0.317 4.667 4.350 -0.000 0.000 0.277 315 T C 0.378 175.124 174.700 0.078 0.000 0.996 315 T CA -0.410 61.743 62.100 0.088 0.000 0.897 315 T CB -0.213 68.695 68.868 0.066 0.000 1.109 315 T HN 0.430 nan 8.240 nan 0.000 0.534 316 N N 3.165 121.910 118.700 0.076 0.000 2.431 316 N HA 0.217 4.957 4.740 -0.000 0.000 0.265 316 N C -1.847 173.699 175.510 0.059 0.000 1.184 316 N CA -2.014 51.069 53.050 0.054 0.000 0.943 316 N CB 1.669 40.178 38.487 0.036 0.000 1.080 316 N HN 0.009 nan 8.380 nan 0.000 0.477 317 P HA -0.108 nan 4.420 nan 0.000 0.216 317 P C 0.660 177.987 177.300 0.045 0.000 1.150 317 P CA 1.340 64.471 63.100 0.050 0.000 0.837 317 P CB 0.217 31.936 31.700 0.033 0.000 0.786 318 A N -0.819 122.016 122.820 0.025 0.000 1.929 318 A HA -0.104 4.216 4.320 -0.000 0.000 0.216 318 A C 2.275 179.846 177.584 -0.022 0.000 1.176 318 A CA 1.530 53.575 52.037 0.013 0.000 0.628 318 A CB -1.527 17.475 19.000 0.004 0.000 0.816 318 A HN 0.035 nan 8.150 nan 0.000 0.444 319 V N 0.307 120.185 119.914 -0.060 0.000 2.379 319 V HA -0.216 3.903 4.120 -0.000 0.000 0.245 319 V C 2.379 178.270 176.094 -0.338 0.000 1.044 319 V CA 1.800 63.967 62.300 -0.221 0.000 1.036 319 V CB -0.684 31.037 31.823 -0.170 0.000 0.664 319 V HN 0.553 nan 8.190 nan 0.000 0.453 320 I N -0.039 120.538 120.570 0.012 0.000 2.252 320 I HA -0.253 3.917 4.170 -0.000 0.000 0.245 320 I C 2.646 178.969 176.117 0.343 0.000 1.102 320 I CA 1.503 62.985 61.300 0.303 0.000 1.385 320 I CB -0.376 37.822 38.000 0.331 0.000 1.064 320 I HN 0.336 nan 8.210 nan 0.000 0.414 321 Q N 1.371 121.284 119.800 0.189 0.000 2.096 321 Q HA -0.240 4.100 4.340 -0.000 0.000 0.204 321 Q C 1.601 177.749 176.000 0.246 0.000 0.982 321 Q CA 1.917 57.830 55.803 0.184 0.000 0.850 321 Q CB -0.177 28.634 28.738 0.123 0.000 0.901 321 Q HN 0.403 nan 8.270 nan 0.000 0.422 322 D N -1.119 119.378 120.400 0.163 0.000 2.178 322 D HA -0.130 4.510 4.640 -0.000 0.000 0.202 322 D C 1.496 177.947 176.300 0.251 0.000 0.974 322 D CA 0.909 55.018 54.000 0.183 0.000 0.841 322 D CB -0.284 40.530 40.800 0.023 0.000 0.953 322 D HN 0.460 nan 8.370 nan 0.000 0.478 323 Y N -0.479 119.995 120.300 0.289 0.000 2.224 323 Y HA -0.173 4.377 4.550 -0.000 0.000 0.289 323 Y C 2.057 178.100 175.900 0.238 0.000 1.146 323 Y CA 0.379 58.663 58.100 0.306 0.000 1.182 323 Y CB -0.289 38.264 38.460 0.155 0.000 0.983 323 Y HN -0.081 nan 8.280 nan 0.000 0.524 324 F N -1.280 118.822 119.950 0.254 0.000 2.451 324 F HA -0.186 4.341 4.527 -0.000 0.000 0.299 324 F C 1.978 177.767 175.800 -0.019 0.000 1.101 324 F CA 1.141 59.179 58.000 0.064 0.000 1.436 324 F CB -0.122 38.819 39.000 -0.099 0.000 1.074 324 F HN 0.242 nan 8.300 nan 0.000 0.553 325 H N -2.094 117.177 119.070 0.336 0.000 2.592 325 H HA 0.382 4.938 4.556 -0.000 0.000 0.265 325 H C 1.874 177.308 175.328 0.176 0.000 0.955 325 H CA 0.910 57.092 56.048 0.223 0.000 1.175 325 H CB 0.304 30.164 29.762 0.162 0.000 1.433 325 H HN 0.263 nan 8.280 nan 0.000 0.537 326 A N -0.381 122.620 122.820 0.301 0.000 2.127 326 A HA 0.192 4.512 4.320 -0.000 0.000 0.204 326 A C 0.271 177.856 177.584 0.003 0.000 1.243 326 A CA -0.091 52.025 52.037 0.132 0.000 0.887 326 A CB 0.227 19.277 19.000 0.083 0.000 0.933 326 A HN 0.090 nan 8.150 nan 0.000 0.479 327 Y N 0.000 120.393 120.300 0.154 0.000 2.660 327 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 327 Y CA 0.000 58.173 58.100 0.121 0.000 1.940 327 Y CB 0.000 38.521 38.460 0.101 0.000 1.050 327 Y HN 0.000 nan 8.280 nan 0.000 0.758